tert-butyl (4R)-4-[(3R,9S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

C28H46O3 — CID 126640690

About tert-butyl (4R)-4-[(3R,9S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

tert-butyl (4R)-4-[(3R,9S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (PubChem CID 126640690) has the molecular formula C28H46O3 and a molecular weight of 430.67 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(3R,9S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

Molecular Properties

• Compound Name: tert-butyl (4R)-4-[(3R,9S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• PubChem CID: 126640690
• Molecular Formula: C28H46O3
• Molecular Weight: 430.67 g/mol
• Exact Mass: 430.34
• IUPAC Name: tert-butyl (4R)-4-[(3R,9S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
• SMILES: C[C@H](CCC(=O)OC(C)(C)C)C1CCC2C3CCC4C[C@H](O)CCC4(C)[C@H]3C=CC21C
• InChI: InChI=1S/C28H46O3/c1-18(7-12-25(30)31-26(2,3)4)22-10-11-23-21-9-8-19-17-20(29)13-15-27(19,5)24(21)14-16-28(22,23)6/h14,16,18-24,29H,7-13,15,17H2,1-6H3/t18-,19?,20-,21?,22?,23?,24+,27?,28?/m1/s1
• InChIKey: ADJKPPFSMISCEJ-KERSQUNESA-N
• XLogP: 6.54
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.67
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(3R,9S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The IUPAC name of tert-butyl (4R)-4-[(3R,9S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate (CID 126640690) is tert-butyl (4R)-4-[(3R,9S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate.

What is the SMILES notation for tert-butyl (4R)-4-[(3R,9S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The canonical SMILES for tert-butyl (4R)-4-[(3R,9S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is C[C@H](CCC(=O)OC(C)(C)C)C1CCC2C3CCC4C[C@H](O)CCC4(C)[C@H]3C=CC21C.

What is the InChIKey of tert-butyl (4R)-4-[(3R,9S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

The InChIKey is ADJKPPFSMISCEJ-KERSQUNESA-N. The full InChI is InChI=1S/C28H46O3/c1-18(7-12-25(30)31-26(2,3)4)22-10-11-23-21-9-8-19-17-20(29)13-15-27(19,5)24(21)14-16-28(22,23)6/h14,16,18-24,29H,7-13,15,17H2,1-6H3/t18-,19?,20-,21?,22?,23?,24+,27?,28?/m1/s1.

What are the key properties of tert-butyl (4R)-4-[(3R,9S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate?

tert-butyl (4R)-4-[(3R,9S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate has a molecular weight of 430.67 g/mol, XLogP of 6.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4R)-4-[(3R,9S)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate is sourced from PubChem (CID 126640690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).