[(1S,3R,9S,10R,13R,14R,17R)-1-methoxycarbonyloxy-10,13-dimethyl-17-[(E,2R)-4-[1-(2-triethylsilyloxypropan-2-yl)cyclopropyl]but-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate

C39H62O7Si — CID 67788472

About [(1S,3R,9S,10R,13R,14R,17R)-1-methoxycarbonyloxy-10,13-dimethyl-17-[(E,2R)-4-[1-(2-triethylsilyloxypropan-2-yl)cyclopropyl]but-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate

[(1S,3R,9S,10R,13R,14R,17R)-1-methoxycarbonyloxy-10,13-dimethyl-17-[(E,2R)-4-[1-(2-triethylsilyloxypropan-2-yl)cyclopropyl]but-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate (PubChem CID 67788472) has the molecular formula C39H62O7Si and a molecular weight of 671.00 g/mol. Its IUPAC name is [(1S,3R,9S,10R,13R,14R,17R)-1-methoxycarbonyloxy-10,13-dimethyl-17-[(E,2R)-4-[1-(2-triethylsilyloxypropan-2-yl)cyclopropyl]but-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate.

Molecular Properties

• Compound Name: [(1S,3R,9S,10R,13R,14R,17R)-1-methoxycarbonyloxy-10,13-dimethyl-17-[(E,2R)-4-[1-(2-triethylsilyloxypropan-2-yl)cyclopropyl]but-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate
• PubChem CID: 67788472
• Molecular Formula: C39H62O7Si
• Molecular Weight: 671.00 g/mol
• Exact Mass: 670.43
• IUPAC Name: [(1S,3R,9S,10R,13R,14R,17R)-1-methoxycarbonyloxy-10,13-dimethyl-17-[(E,2R)-4-[1-(2-triethylsilyloxypropan-2-yl)cyclopropyl]but-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate
• SMILES: CC[Si](CC)(CC)OC(C)(C)C1(/C=C/[C@@H](C)[C@H]2CC[C@H]3C4=CC=C5C[C@@H](OC(=O)OC)C[C@H](OC(=O)OC)[C@]5(C)[C@H]4CC[C@]23C)CC1
• InChI: InChI=1S/C39H62O7Si/c1-11-47(12-2,13-3)46-36(5,6)39(22-23-39)21-18-26(4)30-16-17-31-29-15-14-27-24-28(44-34(40)42-9)25-33(45-35(41)43-10)38(27,8)32(29)19-20-37(30,31)7/h14-15,18,21,26,28,30-33H,11-13,16-17,19-20,22-25H2,1-10H3/b21-18+/t26-,28-,30-,31+,32+,33+,37-,38+/m1/s1
• InChIKey: FEKDMZDVEWUECS-MGFVTLBMSA-N
• XLogP: 10.17
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.00
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,9S,10R,13R,14R,17R)-1-methoxycarbonyloxy-10,13-dimethyl-17-[(E,2R)-4-[1-(2-triethylsilyloxypropan-2-yl)cyclopropyl]but-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate?

The IUPAC name of [(1S,3R,9S,10R,13R,14R,17R)-1-methoxycarbonyloxy-10,13-dimethyl-17-[(E,2R)-4-[1-(2-triethylsilyloxypropan-2-yl)cyclopropyl]but-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate (CID 67788472) is [(1S,3R,9S,10R,13R,14R,17R)-1-methoxycarbonyloxy-10,13-dimethyl-17-[(E,2R)-4-[1-(2-triethylsilyloxypropan-2-yl)cyclopropyl]but-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate.

What is the SMILES notation for [(1S,3R,9S,10R,13R,14R,17R)-1-methoxycarbonyloxy-10,13-dimethyl-17-[(E,2R)-4-[1-(2-triethylsilyloxypropan-2-yl)cyclopropyl]but-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate?

The canonical SMILES for [(1S,3R,9S,10R,13R,14R,17R)-1-methoxycarbonyloxy-10,13-dimethyl-17-[(E,2R)-4-[1-(2-triethylsilyloxypropan-2-yl)cyclopropyl]but-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate is CC[Si](CC)(CC)OC(C)(C)C1(/C=C/[C@@H](C)[C@H]2CC[C@H]3C4=CC=C5C[C@@H](OC(=O)OC)C[C@H](OC(=O)OC)[C@]5(C)[C@H]4CC[C@]23C)CC1.

What is the InChIKey of [(1S,3R,9S,10R,13R,14R,17R)-1-methoxycarbonyloxy-10,13-dimethyl-17-[(E,2R)-4-[1-(2-triethylsilyloxypropan-2-yl)cyclopropyl]but-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate?

The InChIKey is FEKDMZDVEWUECS-MGFVTLBMSA-N. The full InChI is InChI=1S/C39H62O7Si/c1-11-47(12-2,13-3)46-36(5,6)39(22-23-39)21-18-26(4)30-16-17-31-29-15-14-27-24-28(44-34(40)42-9)25-33(45-35(41)43-10)38(27,8)32(29)19-20-37(30,31)7/h14-15,18,21,26,28,30-33H,11-13,16-17,19-20,22-25H2,1-10H3/b21-18+/t26-,28-,30-,31+,32+,33+,37-,38+/m1/s1.

What are the key properties of [(1S,3R,9S,10R,13R,14R,17R)-1-methoxycarbonyloxy-10,13-dimethyl-17-[(E,2R)-4-[1-(2-triethylsilyloxypropan-2-yl)cyclopropyl]but-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate?

[(1S,3R,9S,10R,13R,14R,17R)-1-methoxycarbonyloxy-10,13-dimethyl-17-[(E,2R)-4-[1-(2-triethylsilyloxypropan-2-yl)cyclopropyl]but-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate has a molecular weight of 671.00 g/mol, XLogP of 10.17, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,3R,9S,10R,13R,14R,17R)-1-methoxycarbonyloxy-10,13-dimethyl-17-[(E,2R)-4-[1-(2-triethylsilyloxypropan-2-yl)cyclopropyl]but-3-en-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] methyl carbonate is sourced from PubChem (CID 67788472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).