tert-butyl 4-[3a-[2-(cyclopropylmethylamino)ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate;ethane

C46H69NO3 — CID 145237815

About tert-butyl 4-[3a-[2-(cyclopropylmethylamino)ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate;ethane

tert-butyl 4-[3a-[2-(cyclopropylmethylamino)ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate;ethane (PubChem CID 145237815) has the molecular formula C46H69NO3 and a molecular weight of 684.06 g/mol. Its IUPAC name is tert-butyl 4-[3a-[2-(cyclopropylmethylamino)ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate;ethane.

Molecular Properties

• Compound Name: tert-butyl 4-[3a-[2-(cyclopropylmethylamino)ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate;ethane
• PubChem CID: 145237815
• Molecular Formula: C46H69NO3
• Molecular Weight: 684.06 g/mol
• Exact Mass: 683.53
• IUPAC Name: tert-butyl 4-[3a-[2-(cyclopropylmethylamino)ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate;ethane
• SMILES: CC.CC(C)C1=C2C3CCC4C5(C)CC=C(c6ccc(C(=O)OC(C)(C)C)cc6)C(C)C5CCC4(C)C3CCC2(CCNCC2CC2)CC1=O
• InChI: InChI=1S/C44H63NO3.C2H6/c1-27(2)38-36(46)25-44(23-24-45-26-29-9-10-29)22-19-35-33(39(38)44)15-16-37-42(7)20-17-32(28(3)34(42)18-21-43(35,37)8)30-11-13-31(14-12-30)40(47)48-41(4,5)6;1-2/h11-14,17,27-29,33-35,37,45H,9-10,15-16,18-26H2,1-8H3;1-2H3
• InChIKey: UZQJISVBJGALDB-UHFFFAOYSA-N
• XLogP: 11.25
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.06
LogP ≤ 5	11.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3a-[2-(cyclopropylmethylamino)ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate;ethane?

The IUPAC name of tert-butyl 4-[3a-[2-(cyclopropylmethylamino)ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate;ethane (CID 145237815) is tert-butyl 4-[3a-[2-(cyclopropylmethylamino)ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate;ethane.

What is the SMILES notation for tert-butyl 4-[3a-[2-(cyclopropylmethylamino)ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate;ethane?

The canonical SMILES for tert-butyl 4-[3a-[2-(cyclopropylmethylamino)ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate;ethane is CC.CC(C)C1=C2C3CCC4C5(C)CC=C(c6ccc(C(=O)OC(C)(C)C)cc6)C(C)C5CCC4(C)C3CCC2(CCNCC2CC2)CC1=O.

What is the InChIKey of tert-butyl 4-[3a-[2-(cyclopropylmethylamino)ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate;ethane?

The InChIKey is UZQJISVBJGALDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H63NO3.C2H6/c1-27(2)38-36(46)25-44(23-24-45-26-29-9-10-29)22-19-35-33(39(38)44)15-16-37-42(7)20-17-32(28(3)34(42)18-21-43(35,37)8)30-11-13-31(14-12-30)40(47)48-41(4,5)6;1-2/h11-14,17,27-29,33-35,37,45H,9-10,15-16,18-26H2,1-8H3;1-2H3.

What are the key properties of tert-butyl 4-[3a-[2-(cyclopropylmethylamino)ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate;ethane?

tert-butyl 4-[3a-[2-(cyclopropylmethylamino)ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate;ethane has a molecular weight of 684.06 g/mol, XLogP of 11.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3a-[2-(cyclopropylmethylamino)ethyl]-5b,8,11a-trimethyl-2-oxo-1-propan-2-yl-4,5,5a,6,7,7a,8,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]benzoate;ethane is sourced from PubChem (CID 145237815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).