[(3S,8S,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-13-methyl-2,3,4,7,9,10,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate

C27H40O7 — CID 5315749

IUPAC[(3S,8S,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-13-methyl-2,3,4,7,9,10,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
SMILESCC(=O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C=C(\C)C(C)C)CC1C3CC[C@H](O)CC3=CC[C@]12O
InChIInChI=1S/C27H40O7/c1-15(2)16(3)12-23(30)34-22-14-21-20-7-6-19(29)13-18(20)8-9-26(21,32)27(33)11-10-25(31,17(4)28)24(22,27)5/h8,12,15,19-22,29,31-33H,6-7,9-11,13-14H2,1-5H3/b16-12+/t19-,20?,21?,22+,24+,25+,26-,27+/m0/s1
InChIKeyHEZLCMUCJHAPTI-PPJTUFDDSA-N
MW476.61 g/mol
LogP2.59
Rot. Bonds4

About [(3S,8S,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-13-methyl-2,3,4,7,9,10,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate

[(3S,8S,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-13-methyl-2,3,4,7,9,10,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate (PubChem CID 5315749) has the molecular formula C27H40O7 and a molecular weight of 476.61 g/mol. Its IUPAC name is [(3S,8S,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-13-methyl-2,3,4,7,9,10,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate.

Molecular Properties

Compound Name[(3S,8S,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-13-methyl-2,3,4,7,9,10,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
PubChem CID5315749
Molecular FormulaC27H40O7
Molecular Weight476.61 g/mol
Exact Mass476.28
IUPAC Name[(3S,8S,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-13-methyl-2,3,4,7,9,10,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
SMILESCC(=O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C=C(\C)C(C)C)CC1C3CC[C@H](O)CC3=CC[C@]12O
InChIInChI=1S/C27H40O7/c1-15(2)16(3)12-23(30)34-22-14-21-20-7-6-19(29)13-18(20)8-9-26(21,32)27(33)11-10-25(31,17(4)28)24(22,27)5/h8,12,15,19-22,29,31-33H,6-7,9-11,13-14H2,1-5H3/b16-12+/t19-,20?,21?,22+,24+,25+,26-,27+/m0/s1
InChIKeyHEZLCMUCJHAPTI-PPJTUFDDSA-N
XLogP2.59
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3S,8S,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-13-methyl-2,3,4,7,9,10,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,8S,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-13-methyl-2,3,4,7,9,10,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate?
The IUPAC name of [(3S,8S,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-13-methyl-2,3,4,7,9,10,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate (CID 5315749) is [(3S,8S,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-13-methyl-2,3,4,7,9,10,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate.
What is the SMILES notation for [(3S,8S,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-13-methyl-2,3,4,7,9,10,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate?
The canonical SMILES for [(3S,8S,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-13-methyl-2,3,4,7,9,10,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate is CC(=O)[C@]1(O)CC[C@@]2(O)[C@]1(C)[C@H](OC(=O)/C=C(\C)C(C)C)CC1C3CC[C@H](O)CC3=CC[C@]12O.
What is the InChIKey of [(3S,8S,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-13-methyl-2,3,4,7,9,10,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate?
The InChIKey is HEZLCMUCJHAPTI-PPJTUFDDSA-N. The full InChI is InChI=1S/C27H40O7/c1-15(2)16(3)12-23(30)34-22-14-21-20-7-6-19(29)13-18(20)8-9-26(21,32)27(33)11-10-25(31,17(4)28)24(22,27)5/h8,12,15,19-22,29,31-33H,6-7,9-11,13-14H2,1-5H3/b16-12+/t19-,20?,21?,22+,24+,25+,26-,27+/m0/s1.
What are the key properties of [(3S,8S,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-13-methyl-2,3,4,7,9,10,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate?
[(3S,8S,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-13-methyl-2,3,4,7,9,10,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate has a molecular weight of 476.61 g/mol, XLogP of 2.59, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,8S,12R,13S,14R,17S)-17-acetyl-3,8,14,17-tetrahydroxy-13-methyl-2,3,4,7,9,10,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate is sourced from PubChem (CID 5315749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).