(3R,5S,8R,9S,10S,13S,14S)-3-(1-tert-butylsilolan-1-yl)oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

C27H46O2Si — CID 91740201

IUPAC(3R,5S,8R,9S,10S,13S,14S)-3-(1-tert-butylsilolan-1-yl)oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESCC(C)(C)[Si]1(O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]43)C2)CCCC1
InChIInChI=1S/C27H46O2Si/c1-25(2,3)30(16-6-7-17-30)29-20-12-14-26(4)19(18-20)8-9-21-22-10-11-24(28)27(22,5)15-13-23(21)26/h19-23H,6-18H2,1-5H3/t19-,20+,21-,22-,23-,26-,27-/m0/s1
InChIKeyBSVQVMAFWBNYSZ-PTBUDQQISA-N
MW430.75 g/mol
LogP7.52
Rot. Bonds2

About (3R,5S,8R,9S,10S,13S,14S)-3-(1-tert-butylsilolan-1-yl)oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one

(3R,5S,8R,9S,10S,13S,14S)-3-(1-tert-butylsilolan-1-yl)oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 91740201) has the molecular formula C27H46O2Si and a molecular weight of 430.75 g/mol. Its IUPAC name is (3R,5S,8R,9S,10S,13S,14S)-3-(1-tert-butylsilolan-1-yl)oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(3R,5S,8R,9S,10S,13S,14S)-3-(1-tert-butylsilolan-1-yl)oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
PubChem CID91740201
Molecular FormulaC27H46O2Si
Molecular Weight430.75 g/mol
Exact Mass430.33
IUPAC Name(3R,5S,8R,9S,10S,13S,14S)-3-(1-tert-butylsilolan-1-yl)oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
SMILESCC(C)(C)[Si]1(O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]43)C2)CCCC1
InChIInChI=1S/C27H46O2Si/c1-25(2,3)30(16-6-7-17-30)29-20-12-14-26(4)19(18-20)8-9-21-22-10-11-24(28)27(22,5)15-13-23(21)26/h19-23H,6-18H2,1-5H3/t19-,20+,21-,22-,23-,26-,27-/m0/s1
InChIKeyBSVQVMAFWBNYSZ-PTBUDQQISA-N
XLogP7.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.75
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3R,5S,8R,9S,10S,13S,14S)-3-(1-tert-butylsilolan-1-yl)oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(3S,8R,9S,10S,13S,14S)-3-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 14562910
3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 524932
[(3R,5R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] formate
CID 101282088
[(3R,8R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154991397
[(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] sulfate
CID 21123756
[(3S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate;[(3R,10S,13S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 118438059
[(8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 2,2,2-trifluoroacetate
CID 22213454
[(3R,5S,8R,9R,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 25424941
[(3S,5S,8R,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 169443992
3-(2-aminoethoxy)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 75600389
(10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl)oxysulfanyl hypoiodite
CID 144770418
(3S,10S,13S)-3,10,13-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 122644558

Frequently Asked Questions

What is the IUPAC name of (3R,5S,8R,9S,10S,13S,14S)-3-(1-tert-butylsilolan-1-yl)oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (3R,5S,8R,9S,10S,13S,14S)-3-(1-tert-butylsilolan-1-yl)oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one (CID 91740201) is (3R,5S,8R,9S,10S,13S,14S)-3-(1-tert-butylsilolan-1-yl)oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (3R,5S,8R,9S,10S,13S,14S)-3-(1-tert-butylsilolan-1-yl)oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (3R,5S,8R,9S,10S,13S,14S)-3-(1-tert-butylsilolan-1-yl)oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is CC(C)(C)[Si]1(O[C@@H]2CC[C@@]3(C)[C@@H](CC[C@@H]4[C@@H]3CC[C@]3(C)C(=O)CC[C@@H]43)C2)CCCC1.
What is the InChIKey of (3R,5S,8R,9S,10S,13S,14S)-3-(1-tert-butylsilolan-1-yl)oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is BSVQVMAFWBNYSZ-PTBUDQQISA-N. The full InChI is InChI=1S/C27H46O2Si/c1-25(2,3)30(16-6-7-17-30)29-20-12-14-26(4)19(18-20)8-9-21-22-10-11-24(28)27(22,5)15-13-23(21)26/h19-23H,6-18H2,1-5H3/t19-,20+,21-,22-,23-,26-,27-/m0/s1.
What are the key properties of (3R,5S,8R,9S,10S,13S,14S)-3-(1-tert-butylsilolan-1-yl)oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one?
(3R,5S,8R,9S,10S,13S,14S)-3-(1-tert-butylsilolan-1-yl)oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 430.75 g/mol, XLogP of 7.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,8R,9S,10S,13S,14S)-3-(1-tert-butylsilolan-1-yl)oxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 91740201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).