[(8R,9R,10R,13S,14S)-3,17-bis(2,3-dimethylbutan-2-ylsilyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate

C33H62O4Si2 — CID 123729814

IUPAC[(8R,9R,10R,13S,14S)-3,17-bis(2,3-dimethylbutan-2-ylsilyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
SMILESCC(=O)OC1C[C@@H]2[C@@H](CC[C@]3(C)C(O[SiH2]C(C)(C)C(C)C)CC[C@@H]23)[C@@]2(C)CCC(O[SiH2]C(C)(C)C(C)C)CC12
InChIInChI=1S/C33H62O4Si2/c1-20(2)30(6,7)38-36-23-14-16-32(10)26-15-17-33(11)25(12-13-29(33)37-39-31(8,9)21(3)4)24(26)19-28(27(32)18-23)35-22(5)34/h20-21,23-29H,12-19,38-39H2,1-11H3/t23?,24-,25-,26+,27?,28?,29?,32+,33-/m0/s1
InChIKeyDKGZQJQTOZZJDS-LUNUYVLLSA-N
MW579.03 g/mol
LogP7.22
Rot. Bonds9

About [(8R,9R,10R,13S,14S)-3,17-bis(2,3-dimethylbutan-2-ylsilyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate

[(8R,9R,10R,13S,14S)-3,17-bis(2,3-dimethylbutan-2-ylsilyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate (PubChem CID 123729814) has the molecular formula C33H62O4Si2 and a molecular weight of 579.03 g/mol. Its IUPAC name is [(8R,9R,10R,13S,14S)-3,17-bis(2,3-dimethylbutan-2-ylsilyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate.

Molecular Properties

Compound Name[(8R,9R,10R,13S,14S)-3,17-bis(2,3-dimethylbutan-2-ylsilyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
PubChem CID123729814
Molecular FormulaC33H62O4Si2
Molecular Weight579.03 g/mol
Exact Mass578.42
IUPAC Name[(8R,9R,10R,13S,14S)-3,17-bis(2,3-dimethylbutan-2-ylsilyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
SMILESCC(=O)OC1C[C@@H]2[C@@H](CC[C@]3(C)C(O[SiH2]C(C)(C)C(C)C)CC[C@@H]23)[C@@]2(C)CCC(O[SiH2]C(C)(C)C(C)C)CC12
InChIInChI=1S/C33H62O4Si2/c1-20(2)30(6,7)38-36-23-14-16-32(10)26-15-17-33(11)25(12-13-29(33)37-39-31(8,9)21(3)4)24(26)19-28(27(32)18-23)35-22(5)34/h20-21,23-29H,12-19,38-39H2,1-11H3/t23?,24-,25-,26+,27?,28?,29?,32+,33-/m0/s1
InChIKeyDKGZQJQTOZZJDS-LUNUYVLLSA-N
XLogP7.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.03
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(8R,9R,10R,13S,14S)-3,17-bis(2,3-dimethylbutan-2-ylsilyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate with MolForge

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Related Compounds

(8R,9R,10R,13S,14S)-3,17-bis(2,3-dimethylbutan-2-ylsilyloxy)-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
CID 123432072
[(3R,5S,6S,8S,9S,10R,13R,14S,17R)-6-acetyloxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 88748253
[(3S,5S,6S,8R,9R,10R,13S,14R,17S)-6-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124914346
[(3S,5S,6R,8S,9S,10R,13R,14S,17R)-6-acetyloxy-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 99574650
[(5S,6R,8R,9S,10R,13S,14S)-17-acetyloxy-6-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 134882960
[(3R,5R,6S,10R,13R,17R)-17-[(2R)-but-3-en-2-yl]-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate
CID 90391869
(6,17-diacetyloxy-17-ethyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) acetate
CID 71337782
[(1R,2S,10S,13S,14R,17S,19S,20R)-20-acetyloxy-8,10,14-trimethyl-6-oxo-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-8-en-17-yl] acetate
CID 23267105
[(3S,8R,9S,10R,13S,14S,17R)-17-acetyloxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 154186895
[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-6-formyloxy-10,13-dimethyl-17-[(2R)-5-oxopentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] formate
CID 102505985
[(3S,5S,6R,10R,13S,17S)-10,13-dimethyl-3,6-bis(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]oxy-trimethylsilane
CID 91748113
[(5R)-17-acetyloxy-5,6-dihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 2825569

Frequently Asked Questions

What is the IUPAC name of [(8R,9R,10R,13S,14S)-3,17-bis(2,3-dimethylbutan-2-ylsilyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate?
The IUPAC name of [(8R,9R,10R,13S,14S)-3,17-bis(2,3-dimethylbutan-2-ylsilyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate (CID 123729814) is [(8R,9R,10R,13S,14S)-3,17-bis(2,3-dimethylbutan-2-ylsilyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate.
What is the SMILES notation for [(8R,9R,10R,13S,14S)-3,17-bis(2,3-dimethylbutan-2-ylsilyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate?
The canonical SMILES for [(8R,9R,10R,13S,14S)-3,17-bis(2,3-dimethylbutan-2-ylsilyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate is CC(=O)OC1C[C@@H]2[C@@H](CC[C@]3(C)C(O[SiH2]C(C)(C)C(C)C)CC[C@@H]23)[C@@]2(C)CCC(O[SiH2]C(C)(C)C(C)C)CC12.
What is the InChIKey of [(8R,9R,10R,13S,14S)-3,17-bis(2,3-dimethylbutan-2-ylsilyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate?
The InChIKey is DKGZQJQTOZZJDS-LUNUYVLLSA-N. The full InChI is InChI=1S/C33H62O4Si2/c1-20(2)30(6,7)38-36-23-14-16-32(10)26-15-17-33(11)25(12-13-29(33)37-39-31(8,9)21(3)4)24(26)19-28(27(32)18-23)35-22(5)34/h20-21,23-29H,12-19,38-39H2,1-11H3/t23?,24-,25-,26+,27?,28?,29?,32+,33-/m0/s1.
What are the key properties of [(8R,9R,10R,13S,14S)-3,17-bis(2,3-dimethylbutan-2-ylsilyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate?
[(8R,9R,10R,13S,14S)-3,17-bis(2,3-dimethylbutan-2-ylsilyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate has a molecular weight of 579.03 g/mol, XLogP of 7.22, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(8R,9R,10R,13S,14S)-3,17-bis(2,3-dimethylbutan-2-ylsilyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl] acetate is sourced from PubChem (CID 123729814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).