(1S,4S)-4-[(9S,10R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-cyclopropylpent-2-en-1-ol

C33H54O2Si — CID 90772227

IUPAC(1S,4S)-4-[(9S,10R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-cyclopropylpent-2-en-1-ol
SMILESC[C@@H](C=C[C@@H](O)C1CC1)[C@H]1CC[C@H]2C3=CC=C4CC(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H54O2Si/c1-22(9-16-30(34)23-10-11-23)27-14-15-28-26-13-12-24-21-25(35-36(7,8)31(2,3)4)17-19-32(24,5)29(26)18-20-33(27,28)6/h9,12-13,16,22-23,25,27-30,34H,10-11,14-15,17-21H2,1-8H3/t22-,25?,27+,28-,29-,30+,32-,33+/m0/s1
InChIKeyYBUAVBYTSCBHKJ-BMKJKFHRSA-N
MW510.88 g/mol
LogP8.84
Rot. Bonds6

About (1S,4S)-4-[(9S,10R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-cyclopropylpent-2-en-1-ol

(1S,4S)-4-[(9S,10R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-cyclopropylpent-2-en-1-ol (PubChem CID 90772227) has the molecular formula C33H54O2Si and a molecular weight of 510.88 g/mol. Its IUPAC name is (1S,4S)-4-[(9S,10R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-cyclopropylpent-2-en-1-ol.

Molecular Properties

Compound Name(1S,4S)-4-[(9S,10R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-cyclopropylpent-2-en-1-ol
PubChem CID90772227
Molecular FormulaC33H54O2Si
Molecular Weight510.88 g/mol
Exact Mass510.39
IUPAC Name(1S,4S)-4-[(9S,10R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-cyclopropylpent-2-en-1-ol
SMILESC[C@@H](C=C[C@@H](O)C1CC1)[C@H]1CC[C@H]2C3=CC=C4CC(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H54O2Si/c1-22(9-16-30(34)23-10-11-23)27-14-15-28-26-13-12-24-21-25(35-36(7,8)31(2,3)4)17-19-32(24,5)29(26)18-20-33(27,28)6/h9,12-13,16,22-23,25,27-30,34H,10-11,14-15,17-21H2,1-8H3/t22-,25?,27+,28-,29-,30+,32-,33+/m0/s1
InChIKeyYBUAVBYTSCBHKJ-BMKJKFHRSA-N
XLogP8.84
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.88
LogP ≤ 58.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,4S)-4-[(9S,10R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-cyclopropylpent-2-en-1-ol with MolForge

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Related Compounds

2-[(3S,10R,13R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propan-1-ol
CID 164929820
(E)-1-cyclopropyl-4-(3,10,13-trimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)pent-2-en-1-ol
CID 143725626
tert-butyl-[[(3S,9S,10R,13R,14R,17R)-17-[(2R)-but-3-yn-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
CID 89249829
(3R,6R)-6-[(3S,9S,10R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3-diol
CID 11124296
(6R)-6-[(3S,10R,13R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-2-ol
CID 164929826
methyl 4-[3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 167996389
[(3S,9S,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 6436903
(3S,9R,10R,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 7094294
(3R,9S,10R,13S,14S,17S)-17-[(E,2S,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 124897130
(3S,9S,10R,13R,14R,17R)-17-[(2R,5S)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70544775
(3S,9S,10R,13R,14S,17R)-17-[(Z,2S,5R)-5,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 125126218
(3S,10R,13R)-17-(5,6-dimethylhept-3-en-2-yl)-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 91171783

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-4-[(9S,10R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-cyclopropylpent-2-en-1-ol?
The IUPAC name of (1S,4S)-4-[(9S,10R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-cyclopropylpent-2-en-1-ol (CID 90772227) is (1S,4S)-4-[(9S,10R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-cyclopropylpent-2-en-1-ol.
What is the SMILES notation for (1S,4S)-4-[(9S,10R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-cyclopropylpent-2-en-1-ol?
The canonical SMILES for (1S,4S)-4-[(9S,10R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-cyclopropylpent-2-en-1-ol is C[C@@H](C=C[C@@H](O)C1CC1)[C@H]1CC[C@H]2C3=CC=C4CC(O[Si](C)(C)C(C)(C)C)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (1S,4S)-4-[(9S,10R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-cyclopropylpent-2-en-1-ol?
The InChIKey is YBUAVBYTSCBHKJ-BMKJKFHRSA-N. The full InChI is InChI=1S/C33H54O2Si/c1-22(9-16-30(34)23-10-11-23)27-14-15-28-26-13-12-24-21-25(35-36(7,8)31(2,3)4)17-19-32(24,5)29(26)18-20-33(27,28)6/h9,12-13,16,22-23,25,27-30,34H,10-11,14-15,17-21H2,1-8H3/t22-,25?,27+,28-,29-,30+,32-,33+/m0/s1.
What are the key properties of (1S,4S)-4-[(9S,10R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-cyclopropylpent-2-en-1-ol?
(1S,4S)-4-[(9S,10R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-cyclopropylpent-2-en-1-ol has a molecular weight of 510.88 g/mol, XLogP of 8.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-4-[(9S,10R,13R,14R,17R)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-cyclopropylpent-2-en-1-ol is sourced from PubChem (CID 90772227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).