(3R)-3-[(8S,9S,13R,14S,17R)-2-methoxy-13-methyl-3-tri(propan-2-yl)silyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanal

C32H52O3Si — CID 87963693

About (3R)-3-[(8S,9S,13R,14S,17R)-2-methoxy-13-methyl-3-tri(propan-2-yl)silyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanal

(3R)-3-[(8S,9S,13R,14S,17R)-2-methoxy-13-methyl-3-tri(propan-2-yl)silyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanal (PubChem CID 87963693) has the molecular formula C32H52O3Si and a molecular weight of 512.85 g/mol. Its IUPAC name is (3R)-3-[(8S,9S,13R,14S,17R)-2-methoxy-13-methyl-3-tri(propan-2-yl)silyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanal.

Molecular Properties

• Compound Name: (3R)-3-[(8S,9S,13R,14S,17R)-2-methoxy-13-methyl-3-tri(propan-2-yl)silyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanal
• PubChem CID: 87963693
• Molecular Formula: C32H52O3Si
• Molecular Weight: 512.85 g/mol
• Exact Mass: 512.37
• IUPAC Name: (3R)-3-[(8S,9S,13R,14S,17R)-2-methoxy-13-methyl-3-tri(propan-2-yl)silyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanal
• SMILES: COc1cc2c(cc1O[Si](C(C)C)(C(C)C)C(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CC=O)CC[C@@H]12
• InChI: InChI=1S/C32H52O3Si/c1-20(2)36(21(3)4,22(5)6)35-31-18-24-10-11-26-25(27(24)19-30(31)34-9)14-16-32(8)28(12-13-29(26)32)23(7)15-17-33/h17-23,25-26,28-29H,10-16H2,1-9H3/t23-,25+,26-,28-,29+,32-/m1/s1
• InChIKey: MQSKMUNLGAUHRH-VYBYSDRGSA-N
• XLogP: 8.95
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.85
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(8S,9S,13R,14S,17R)-2-methoxy-13-methyl-3-tri(propan-2-yl)silyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanal?

The IUPAC name of (3R)-3-[(8S,9S,13R,14S,17R)-2-methoxy-13-methyl-3-tri(propan-2-yl)silyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanal (CID 87963693) is (3R)-3-[(8S,9S,13R,14S,17R)-2-methoxy-13-methyl-3-tri(propan-2-yl)silyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanal.

What is the SMILES notation for (3R)-3-[(8S,9S,13R,14S,17R)-2-methoxy-13-methyl-3-tri(propan-2-yl)silyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanal?

The canonical SMILES for (3R)-3-[(8S,9S,13R,14S,17R)-2-methoxy-13-methyl-3-tri(propan-2-yl)silyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanal is COc1cc2c(cc1O[Si](C(C)C)(C(C)C)C(C)C)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CC=O)CC[C@@H]12.

What is the InChIKey of (3R)-3-[(8S,9S,13R,14S,17R)-2-methoxy-13-methyl-3-tri(propan-2-yl)silyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanal?

The InChIKey is MQSKMUNLGAUHRH-VYBYSDRGSA-N. The full InChI is InChI=1S/C32H52O3Si/c1-20(2)36(21(3)4,22(5)6)35-31-18-24-10-11-26-25(27(24)19-30(31)34-9)14-16-32(8)28(12-13-29(26)32)23(7)15-17-33/h17-23,25-26,28-29H,10-16H2,1-9H3/t23-,25+,26-,28-,29+,32-/m1/s1.

What are the key properties of (3R)-3-[(8S,9S,13R,14S,17R)-2-methoxy-13-methyl-3-tri(propan-2-yl)silyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanal?

(3R)-3-[(8S,9S,13R,14S,17R)-2-methoxy-13-methyl-3-tri(propan-2-yl)silyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanal has a molecular weight of 512.85 g/mol, XLogP of 8.95, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(8S,9S,13R,14S,17R)-2-methoxy-13-methyl-3-tri(propan-2-yl)silyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]butanal is sourced from PubChem (CID 87963693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).