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

C34H58O4 — CID 10578176

IUPAC[(2S,3S,5S,6R,8S,9S,10R,13R,14S,17R)-2-deuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-(oxan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES[2H][C@H]1C[C@@]2(C)[C@H](C[C@H]1OC(C)=O)[C@H](OC1CCCCO1)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
InChIInChI=1S/C34H58O4/c1-22(2)10-9-11-23(3)27-13-14-28-26-21-31(38-32-12-7-8-19-36-32)30-20-25(37-24(4)35)15-17-34(30,6)29(26)16-18-33(27,28)5/h22-23,25-32H,7-21H2,1-6H3/t23-,25+,26+,27-,28+,29+,30-,31-,32?,33-,34-/m1/s1/i15D/t15-,23+,25-,26-,27+,28-,29-,30+,31+,32?,33+,34+/m0
InChIKeyBNRPVYLZVIIWEZ-VQWXQDBRSA-N
MW531.84 g/mol
LogP8.56
Rot. Bonds8

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

[(2S,3S,5S,6R,8S,9S,10R,13R,14S,17R)-2-deuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-(oxan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 10578176) has the molecular formula C34H58O4 and a molecular weight of 531.84 g/mol. Its IUPAC name is [(2S,3S,5S,6R,8S,9S,10R,13R,14S,17R)-2-deuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-(oxan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,5S,6R,8S,9S,10R,13R,14S,17R)-2-deuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-(oxan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID10578176
Molecular FormulaC34H58O4
Molecular Weight531.84 g/mol
Exact Mass531.44
IUPAC Name[(2S,3S,5S,6R,8S,9S,10R,13R,14S,17R)-2-deuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-(oxan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILES[2H][C@H]1C[C@@]2(C)[C@H](C[C@H]1OC(C)=O)[C@H](OC1CCCCO1)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
InChIInChI=1S/C34H58O4/c1-22(2)10-9-11-23(3)27-13-14-28-26-21-31(38-32-12-7-8-19-36-32)30-20-25(37-24(4)35)15-17-34(30,6)29(26)16-18-33(27,28)5/h22-23,25-32H,7-21H2,1-6H3/t23-,25+,26+,27-,28+,29+,30-,31-,32?,33-,34-/m1/s1/i15D/t15-,23+,25-,26-,27+,28-,29-,30+,31+,32?,33+,34+/m0
InChIKeyBNRPVYLZVIIWEZ-VQWXQDBRSA-N
XLogP8.56
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.84
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(4R)-4-[(3R,5R,6S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-3,6-bis(oxan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol
CID 22821654
[(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
[(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
[(3R,4S,5R)-4-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 45044282
[(3S,5S,6S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-3-trimethylsilyloxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy-trimethylsilane
CID 91751732
[(1S,2R,5S,6S,7R,9S,11S,12S,15R,16R)-6-acetyloxy-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 54577681
N-[(5S,6S,8R,9R,10R,13R,14R,17S)-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-6-yl]acetamide
CID 11877545
[(2R,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 54387349
[2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 541303
[(1S,2R,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 10939191
[(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-yl] acetate
CID 10160744

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5S,6R,8S,9S,10R,13R,14S,17R)-2-deuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-(oxan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(2S,3S,5S,6R,8S,9S,10R,13R,14S,17R)-2-deuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-(oxan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 10578176) is [(2S,3S,5S,6R,8S,9S,10R,13R,14S,17R)-2-deuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-(oxan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(2S,3S,5S,6R,8S,9S,10R,13R,14S,17R)-2-deuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-(oxan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(2S,3S,5S,6R,8S,9S,10R,13R,14S,17R)-2-deuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-(oxan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is [2H][C@H]1C[C@@]2(C)[C@H](C[C@H]1OC(C)=O)[C@H](OC1CCCCO1)C[C@@H]1[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12.
What is the InChIKey of [(2S,3S,5S,6R,8S,9S,10R,13R,14S,17R)-2-deuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-(oxan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is BNRPVYLZVIIWEZ-VQWXQDBRSA-N. The full InChI is InChI=1S/C34H58O4/c1-22(2)10-9-11-23(3)27-13-14-28-26-21-31(38-32-12-7-8-19-36-32)30-20-25(37-24(4)35)15-17-34(30,6)29(26)16-18-33(27,28)5/h22-23,25-32H,7-21H2,1-6H3/t23-,25+,26+,27-,28+,29+,30-,31-,32?,33-,34-/m1/s1/i15D/t15-,23+,25-,26-,27+,28-,29-,30+,31+,32?,33+,34+/m0.
What are the key properties of [(2S,3S,5S,6R,8S,9S,10R,13R,14S,17R)-2-deuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-(oxan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(2S,3S,5S,6R,8S,9S,10R,13R,14S,17R)-2-deuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-(oxan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 531.84 g/mol, XLogP of 8.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5S,6R,8S,9S,10R,13R,14S,17R)-2-deuterio-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-6-(oxan-2-yloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 10578176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).