(1S,7R,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-1,7,13-trimethyl-17-triphenylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

C39H46O3Si — CID 22797448

IUPAC(1S,7R,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-1,7,13-trimethyl-17-triphenylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1CC2=CC(=O)C[C@H](C)[C@]2(CO)[C@H]2CC[C@]3(C)[C@@H](O[Si](c4ccccc4)(c4ccccc4)c4ccccc4)CC[C@H]3[C@H]12
InChIInChI=1S/C39H46O3Si/c1-27-23-29-25-30(41)24-28(2)39(29,26-40)35-21-22-38(3)34(37(27)35)19-20-36(38)42-43(31-13-7-4-8-14-31,32-15-9-5-10-16-32)33-17-11-6-12-18-33/h4-18,25,27-28,34-37,40H,19-24,26H2,1-3H3/t27-,28+,34+,35+,36+,37+,38+,39+/m1/s1
InChIKeyVOZNJFSHTYSSIL-XUYVSUIESA-N
MW590.88 g/mol
LogP6.03
Rot. Bonds6

About (1S,7R,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-1,7,13-trimethyl-17-triphenylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one

(1S,7R,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-1,7,13-trimethyl-17-triphenylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (PubChem CID 22797448) has the molecular formula C39H46O3Si and a molecular weight of 590.88 g/mol. Its IUPAC name is (1S,7R,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-1,7,13-trimethyl-17-triphenylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(1S,7R,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-1,7,13-trimethyl-17-triphenylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
PubChem CID22797448
Molecular FormulaC39H46O3Si
Molecular Weight590.88 g/mol
Exact Mass590.32
IUPAC Name(1S,7R,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-1,7,13-trimethyl-17-triphenylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
SMILESC[C@@H]1CC2=CC(=O)C[C@H](C)[C@]2(CO)[C@H]2CC[C@]3(C)[C@@H](O[Si](c4ccccc4)(c4ccccc4)c4ccccc4)CC[C@H]3[C@H]12
InChIInChI=1S/C39H46O3Si/c1-27-23-29-25-30(41)24-28(2)39(29,26-40)35-21-22-38(3)34(37(27)35)19-20-36(38)42-43(31-13-7-4-8-14-31,32-15-9-5-10-16-32)33-17-11-6-12-18-33/h4-18,25,27-28,34-37,40H,19-24,26H2,1-3H3/t27-,28+,34+,35+,36+,37+,38+,39+/m1/s1
InChIKeyVOZNJFSHTYSSIL-XUYVSUIESA-N
XLogP6.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.88
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (1S,7R,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-1,7,13-trimethyl-17-triphenylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,7R,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-1,7,13-trimethyl-17-triphenylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (1S,7R,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-1,7,13-trimethyl-17-triphenylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one (CID 22797448) is (1S,7R,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-1,7,13-trimethyl-17-triphenylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (1S,7R,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-1,7,13-trimethyl-17-triphenylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (1S,7R,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-1,7,13-trimethyl-17-triphenylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is C[C@@H]1CC2=CC(=O)C[C@H](C)[C@]2(CO)[C@H]2CC[C@]3(C)[C@@H](O[Si](c4ccccc4)(c4ccccc4)c4ccccc4)CC[C@H]3[C@H]12.
What is the InChIKey of (1S,7R,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-1,7,13-trimethyl-17-triphenylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is VOZNJFSHTYSSIL-XUYVSUIESA-N. The full InChI is InChI=1S/C39H46O3Si/c1-27-23-29-25-30(41)24-28(2)39(29,26-40)35-21-22-38(3)34(37(27)35)19-20-36(38)42-43(31-13-7-4-8-14-31,32-15-9-5-10-16-32)33-17-11-6-12-18-33/h4-18,25,27-28,34-37,40H,19-24,26H2,1-3H3/t27-,28+,34+,35+,36+,37+,38+,39+/m1/s1.
What are the key properties of (1S,7R,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-1,7,13-trimethyl-17-triphenylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one?
(1S,7R,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-1,7,13-trimethyl-17-triphenylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 590.88 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7R,8R,9S,10S,13S,14S,17S)-10-(hydroxymethyl)-1,7,13-trimethyl-17-triphenylsilyloxy-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 22797448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).