[(8S,9S,10R,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] methyl carbonate

C37H64O8Si — CID 57278499

About [(8S,9S,10R,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] methyl carbonate

[(8S,9S,10R,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] methyl carbonate (PubChem CID 57278499) has the molecular formula C37H64O8Si and a molecular weight of 665.00 g/mol. Its IUPAC name is [(8S,9S,10R,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] methyl carbonate.

Molecular Properties

• Compound Name: [(8S,9S,10R,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] methyl carbonate
• PubChem CID: 57278499
• Molecular Formula: C37H64O8Si
• Molecular Weight: 665.00 g/mol
• Exact Mass: 664.44
• IUPAC Name: [(8S,9S,10R,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] methyl carbonate
• SMILES: COCOC1CC(O[Si](C)(C)C(C)(C)C)CC2=CC(OC(=O)OC)[C@H]3[C@@H]4CC[C@H](C(C)C5OCC(C)(C)CO5)[C@@]4(C)CC[C@@H]3[C@]21C
• InChI: InChI=1S/C37H64O8Si/c1-23(32-41-20-35(5,6)21-42-32)26-13-14-27-31-28(15-16-36(26,27)7)37(8)24(18-29(31)44-33(38)40-10)17-25(19-30(37)43-22-39-9)45-46(11,12)34(2,3)4/h18,23,25-32H,13-17,19-22H2,1-12H3/t23?,25?,26-,27+,28+,29?,30?,31+,36-,37+/m1/s1
• InChIKey: CXUMICKPCVUMGM-SBZURWFUSA-N
• XLogP: 8.35
• TPSA: 81.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.00
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] methyl carbonate?

The IUPAC name of [(8S,9S,10R,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] methyl carbonate (CID 57278499) is [(8S,9S,10R,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] methyl carbonate.

What is the SMILES notation for [(8S,9S,10R,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] methyl carbonate?

The canonical SMILES for [(8S,9S,10R,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] methyl carbonate is COCOC1CC(O[Si](C)(C)C(C)(C)C)CC2=CC(OC(=O)OC)[C@H]3[C@@H]4CC[C@H](C(C)C5OCC(C)(C)CO5)[C@@]4(C)CC[C@@H]3[C@]21C.

What is the InChIKey of [(8S,9S,10R,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] methyl carbonate?

The InChIKey is CXUMICKPCVUMGM-SBZURWFUSA-N. The full InChI is InChI=1S/C37H64O8Si/c1-23(32-41-20-35(5,6)21-42-32)26-13-14-27-31-28(15-16-36(26,27)7)37(8)24(18-29(31)44-33(38)40-10)17-25(19-30(37)43-22-39-9)45-46(11,12)34(2,3)4/h18,23,25-32H,13-17,19-22H2,1-12H3/t23?,25?,26-,27+,28+,29?,30?,31+,36-,37+/m1/s1.

What are the key properties of [(8S,9S,10R,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] methyl carbonate?

[(8S,9S,10R,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] methyl carbonate has a molecular weight of 665.00 g/mol, XLogP of 8.35, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9S,10R,13S,14S,17R)-3-[tert-butyl(dimethyl)silyl]oxy-17-[1-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]-1-(methoxymethoxy)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-7-yl] methyl carbonate is sourced from PubChem (CID 57278499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).