3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]-N-[2-[2-(3-aminopropoxy)ethoxy]ethoxymethyl]propanamide;3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoic acid;tert-butyl N-[3-[2-[2-[3-[3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]carbamate;tert-butyl N-[3-[2-(2-butoxyethoxy)ethoxy]propyl]carbamate

C111H183N5O23S3 — CID 158925546

About 3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]-N-[2-[2-(3-aminopropoxy)ethoxy]ethoxymethyl]propanamide;3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoic acid;tert-butyl N-[3-[2-[2-[3-[3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]carbamate;tert-butyl N-[3-[2-(2-butoxyethoxy)ethoxy]propyl]carbamate

3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]-N-[2-[2-(3-aminopropoxy)ethoxy]ethoxymethyl]propanamide;3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoic acid;tert-butyl N-[3-[2-[2-[3-[3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]carbamate;tert-butyl N-[3-[2-(2-butoxyethoxy)ethoxy]propyl]carbamate (PubChem CID 158925546) has the molecular formula C111H183N5O23S3 and a molecular weight of 2051.90 g/mol. Its IUPAC name is 3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]-N-[2-[2-(3-aminopropoxy)ethoxy]ethoxymethyl]propanamide;3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoic acid;tert-butyl N-[3-[2-[2-[3-[3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]carbamate;tert-butyl N-[3-[2-(2-butoxyethoxy)ethoxy]propyl]carbamate.

Molecular Properties

• Compound Name: 3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]-N-[2-[2-(3-aminopropoxy)ethoxy]ethoxymethyl]propanamide;3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoic acid;tert-butyl N-[3-[2-[2-[3-[3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]carbamate;tert-butyl N-[3-[2-(2-butoxyethoxy)ethoxy]propyl]carbamate
• PubChem CID: 158925546
• Molecular Formula: C111H183N5O23S3
• Molecular Weight: 2051.90 g/mol
• Exact Mass: 2050.25
• IUPAC Name: 3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]-N-[2-[2-(3-aminopropoxy)ethoxy]ethoxymethyl]propanamide;3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoic acid;tert-butyl N-[3-[2-[2-[3-[3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]carbamate;tert-butyl N-[3-[2-(2-butoxyethoxy)ethoxy]propyl]carbamate
• SMILES: CC(=O)C1CCC2C3CCC4=C(SCCC(=O)NCCCOCCOCCOCCCNC(=O)OC(C)(C)C)C(=O)CC[C@]4(C)C3CC[C@]12C.CC(=O)C1CCC2C3CCC4=C(SCCC(=O)NCOCCOCCOCCCN)C(=O)CC[C@]4(C)C3CC[C@]12C.CC(=O)C1CCC2C3CCC4=C(SCCC(=O)O)C(=O)CC[C@]4(C)C3CC[C@]12C.CCCCOCCOCCOCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C39H64N2O8S.C32H52N2O6S.C24H34O4S.C16H33NO5/c1-27(42)29-11-12-30-28-9-10-32-35(33(43)14-17-39(32,6)31(28)13-16-38(29,30)5)50-26-15-34(44)40-18-7-20-46-22-24-48-25-23-47-21-8-19-41-36(45)49-37(2,3)4;1-22(35)24-7-8-25-23-5-6-27-30(28(36)10-13-32(27,3)26(23)9-12-31(24,25)2)41-20-11-29(37)34-21-40-19-18-39-17-16-38-15-4-14-33;1-14(25)16-6-7-17-15-4-5-19-22(29-13-10-21(27)28)20(26)9-12-24(19,3)18(15)8-11-23(16,17)2;1-5-6-9-19-11-13-21-14-12-20-10-7-8-17-15(18)22-16(2,3)4/h28-31H,7-26H2,1-6H3,(H,40,44)(H,41,45);23-26H,4-21,33H2,1-3H3,(H,34,37);15-18H,4-13H2,1-3H3,(H,27,28);5-14H2,1-4H3,(H,17,18)/t28?,29?,30?,31?,38-,39-;23?,24?,25?,26?,31-,32-;15?,16?,17?,18?,23-,24-;/m111./s1
• InChIKey: JIJWWZWDHQPFCO-WUXHTETQSA-N
• XLogP: 19.30
• TPSA: 383.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 26
• Rotatable Bonds: 53
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2051.90
LogP ≤ 5	19.30
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]-N-[2-[2-(3-aminopropoxy)ethoxy]ethoxymethyl]propanamide;3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoic acid;tert-butyl N-[3-[2-[2-[3-[3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]carbamate;tert-butyl N-[3-[2-(2-butoxyethoxy)ethoxy]propyl]carbamate?

The IUPAC name of 3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]-N-[2-[2-(3-aminopropoxy)ethoxy]ethoxymethyl]propanamide;3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoic acid;tert-butyl N-[3-[2-[2-[3-[3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]carbamate;tert-butyl N-[3-[2-(2-butoxyethoxy)ethoxy]propyl]carbamate (CID 158925546) is 3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]-N-[2-[2-(3-aminopropoxy)ethoxy]ethoxymethyl]propanamide;3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoic acid;tert-butyl N-[3-[2-[2-[3-[3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]carbamate;tert-butyl N-[3-[2-(2-butoxyethoxy)ethoxy]propyl]carbamate.

What is the SMILES notation for 3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]-N-[2-[2-(3-aminopropoxy)ethoxy]ethoxymethyl]propanamide;3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoic acid;tert-butyl N-[3-[2-[2-[3-[3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]carbamate;tert-butyl N-[3-[2-(2-butoxyethoxy)ethoxy]propyl]carbamate?

The canonical SMILES for 3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]-N-[2-[2-(3-aminopropoxy)ethoxy]ethoxymethyl]propanamide;3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoic acid;tert-butyl N-[3-[2-[2-[3-[3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]carbamate;tert-butyl N-[3-[2-(2-butoxyethoxy)ethoxy]propyl]carbamate is CC(=O)C1CCC2C3CCC4=C(SCCC(=O)NCCCOCCOCCOCCCNC(=O)OC(C)(C)C)C(=O)CC[C@]4(C)C3CC[C@]12C.CC(=O)C1CCC2C3CCC4=C(SCCC(=O)NCOCCOCCOCCCN)C(=O)CC[C@]4(C)C3CC[C@]12C.CC(=O)C1CCC2C3CCC4=C(SCCC(=O)O)C(=O)CC[C@]4(C)C3CC[C@]12C.CCCCOCCOCCOCCCNC(=O)OC(C)(C)C.

What is the InChIKey of 3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]-N-[2-[2-(3-aminopropoxy)ethoxy]ethoxymethyl]propanamide;3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoic acid;tert-butyl N-[3-[2-[2-[3-[3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]carbamate;tert-butyl N-[3-[2-(2-butoxyethoxy)ethoxy]propyl]carbamate?

The InChIKey is JIJWWZWDHQPFCO-WUXHTETQSA-N. The full InChI is InChI=1S/C39H64N2O8S.C32H52N2O6S.C24H34O4S.C16H33NO5/c1-27(42)29-11-12-30-28-9-10-32-35(33(43)14-17-39(32,6)31(28)13-16-38(29,30)5)50-26-15-34(44)40-18-7-20-46-22-24-48-25-23-47-21-8-19-41-36(45)49-37(2,3)4;1-22(35)24-7-8-25-23-5-6-27-30(28(36)10-13-32(27,3)26(23)9-12-31(24,25)2)41-20-11-29(37)34-21-40-19-18-39-17-16-38-15-4-14-33;1-14(25)16-6-7-17-15-4-5-19-22(29-13-10-21(27)28)20(26)9-12-24(19,3)18(15)8-11-23(16,17)2;1-5-6-9-19-11-13-21-14-12-20-10-7-8-17-15(18)22-16(2,3)4/h28-31H,7-26H2,1-6H3,(H,40,44)(H,41,45);23-26H,4-21,33H2,1-3H3,(H,34,37);15-18H,4-13H2,1-3H3,(H,27,28);5-14H2,1-4H3,(H,17,18)/t28?,29?,30?,31?,38-,39-;23?,24?,25?,26?,31-,32-;15?,16?,17?,18?,23-,24-;/m111./s1.

What are the key properties of 3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]-N-[2-[2-(3-aminopropoxy)ethoxy]ethoxymethyl]propanamide;3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoic acid;tert-butyl N-[3-[2-[2-[3-[3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]carbamate;tert-butyl N-[3-[2-(2-butoxyethoxy)ethoxy]propyl]carbamate?

3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]-N-[2-[2-(3-aminopropoxy)ethoxy]ethoxymethyl]propanamide;3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoic acid;tert-butyl N-[3-[2-[2-[3-[3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]carbamate;tert-butyl N-[3-[2-(2-butoxyethoxy)ethoxy]propyl]carbamate has a molecular weight of 2051.90 g/mol, XLogP of 19.30, 53 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]-N-[2-[2-(3-aminopropoxy)ethoxy]ethoxymethyl]propanamide;3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoic acid;tert-butyl N-[3-[2-[2-[3-[3-[[(10R,13S)-17-acetyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-4-yl]sulfanyl]propanoylamino]propoxy]ethoxy]ethoxy]propyl]carbamate;tert-butyl N-[3-[2-(2-butoxyethoxy)ethoxy]propyl]carbamate is sourced from PubChem (CID 158925546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).