[(3S,10S,13R,14S,17S)-6-acetyloxy-17-[(2S)-but-3-en-2-yl]-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,12,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

C30H40O6 — CID 124935525

IUPAC[(3S,10S,13R,14S,17S)-6-acetyloxy-17-[(2S)-but-3-en-2-yl]-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,12,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESC=C[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)C1=C(OC(C)=O)C3=O
InChIInChI=1S/C30H40O6/c1-10-16(2)19-11-14-29(8)23-22(20(33)15-30(19,29)9)28(7)13-12-21(35-17(3)31)27(5,6)26(28)25(24(23)34)36-18(4)32/h10,16,19,21H,1,11-15H2,2-9H3/t16-,19-,21-,28+,29+,30+/m0/s1
InChIKeyGYOCEEBUMQUZSK-WZAQWFDQSA-N
MW496.64 g/mol
LogP5.66
Rot. Bonds4

About [(3S,10S,13R,14S,17S)-6-acetyloxy-17-[(2S)-but-3-en-2-yl]-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,12,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

[(3S,10S,13R,14S,17S)-6-acetyloxy-17-[(2S)-but-3-en-2-yl]-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,12,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (PubChem CID 124935525) has the molecular formula C30H40O6 and a molecular weight of 496.64 g/mol. Its IUPAC name is [(3S,10S,13R,14S,17S)-6-acetyloxy-17-[(2S)-but-3-en-2-yl]-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,12,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.

Molecular Properties

Compound Name[(3S,10S,13R,14S,17S)-6-acetyloxy-17-[(2S)-but-3-en-2-yl]-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,12,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
PubChem CID124935525
Molecular FormulaC30H40O6
Molecular Weight496.64 g/mol
Exact Mass496.28
IUPAC Name[(3S,10S,13R,14S,17S)-6-acetyloxy-17-[(2S)-but-3-en-2-yl]-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,12,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
SMILESC=C[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)C1=C(OC(C)=O)C3=O
InChIInChI=1S/C30H40O6/c1-10-16(2)19-11-14-29(8)23-22(20(33)15-30(19,29)9)28(7)13-12-21(35-17(3)31)27(5,6)26(28)25(24(23)34)36-18(4)32/h10,16,19,21H,1,11-15H2,2-9H3/t16-,19-,21-,28+,29+,30+/m0/s1
InChIKeyGYOCEEBUMQUZSK-WZAQWFDQSA-N
XLogP5.66
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.64
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3S,10S,13R,14S,17S)-6-acetyloxy-17-[(2S)-but-3-en-2-yl]-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,12,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate with MolForge

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Related Compounds

[3-acetyloxy-2-(1,3,4,7,9-pentaacetyloxy-4b,8,8-trimethyl-10-oxo-6,7-dihydro-5H-phenanthren-2-yl)propyl] acetate
CID 78146504
(4S)-4-[(3R,5S,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 125124866
methyl (4R)-4-[(3S,5R,7S,10S,13R,14R,17R)-3-acetyloxy-7-deuterio-7-hydroxy-4,4,10,13,14-pentamethyl-11-oxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 102166889
[(3S,4S,5S,10S,13R,14R,17R)-4,10,13,14-tetramethyl-17-[(2R)-6-methylheptan-2-yl]-7,11-dioxo-1,2,3,4,5,6,12,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 16751944
[5,6,8,10-tetrahydroxy-7-(1-hydroxypropan-2-yl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate
CID 20979833
[(2S,4aS)-5,6,8,10-tetrahydroxy-7-(2-hydroxypropan-2-yl)-1,1,4a-trimethyl-9-oxo-3,4-dihydro-2H-phenanthren-2-yl] acetate
CID 91742730
(3S,5S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-7,11-dione
CID 162896291
[(3R,4aR,5S,6S,6aS,10S,10aR,10bS)-6-acetyloxy-3-ethenyl-5,10b-dihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-5,6,6a,8,9,10-hexahydro-2H-benzo[f]chromen-10-yl] acetate
CID 11190222
(2S)-2-[(3S,5R,10S,13R,14R,17R)-3-acetyloxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
CID 169088838
[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-7-acetyloxy-17-[(2S)-but-3-en-2-yl]-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 101160154
(6R)-6-[(3S,7S,10S,13R,14R,17R)-3-acetyloxy-7-hydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
CID 46853393
[(3aS,5bS,9S,11aR)-3a,5b,8,8,11a-pentamethyl-2-oxo-1-propan-2-yl-3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydrocyclopenta[a]chrysen-9-yl] acetate
CID 143827070

Frequently Asked Questions

What is the IUPAC name of [(3S,10S,13R,14S,17S)-6-acetyloxy-17-[(2S)-but-3-en-2-yl]-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,12,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The IUPAC name of [(3S,10S,13R,14S,17S)-6-acetyloxy-17-[(2S)-but-3-en-2-yl]-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,12,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate (CID 124935525) is [(3S,10S,13R,14S,17S)-6-acetyloxy-17-[(2S)-but-3-en-2-yl]-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,12,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate.
What is the SMILES notation for [(3S,10S,13R,14S,17S)-6-acetyloxy-17-[(2S)-but-3-en-2-yl]-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,12,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The canonical SMILES for [(3S,10S,13R,14S,17S)-6-acetyloxy-17-[(2S)-but-3-en-2-yl]-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,12,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is C=C[C@H](C)[C@@H]1CC[C@]2(C)C3=C(C(=O)C[C@]12C)[C@@]1(C)CC[C@H](OC(C)=O)C(C)(C)C1=C(OC(C)=O)C3=O.
What is the InChIKey of [(3S,10S,13R,14S,17S)-6-acetyloxy-17-[(2S)-but-3-en-2-yl]-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,12,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
The InChIKey is GYOCEEBUMQUZSK-WZAQWFDQSA-N. The full InChI is InChI=1S/C30H40O6/c1-10-16(2)19-11-14-29(8)23-22(20(33)15-30(19,29)9)28(7)13-12-21(35-17(3)31)27(5,6)26(28)25(24(23)34)36-18(4)32/h10,16,19,21H,1,11-15H2,2-9H3/t16-,19-,21-,28+,29+,30+/m0/s1.
What are the key properties of [(3S,10S,13R,14S,17S)-6-acetyloxy-17-[(2S)-but-3-en-2-yl]-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,12,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate?
[(3S,10S,13R,14S,17S)-6-acetyloxy-17-[(2S)-but-3-en-2-yl]-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,12,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate has a molecular weight of 496.64 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,10S,13R,14S,17S)-6-acetyloxy-17-[(2S)-but-3-en-2-yl]-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,12,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate is sourced from PubChem (CID 124935525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).