2-[(4S,5S,6S,8S,9S,10R,13R,14S,16S)-6-acetyloxy-4,8,10,14-tetramethyl-3,7-dioxo-16-propanoyloxy-5,6,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid

C34H46O8 — CID 163111712

IUPAC2-[(4S,5S,6S,8S,9S,10R,13R,14S,16S)-6-acetyloxy-4,8,10,14-tetramethyl-3,7-dioxo-16-propanoyloxy-5,6,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
SMILESCCC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)C1=C(CCC=C(C)C)C(=O)O
InChIInChI=1S/C34H46O8/c1-9-26(37)42-24-17-33(7)22(27(24)21(31(39)40)12-10-11-18(2)3)13-14-25-32(6)16-15-23(36)19(4)28(32)29(41-20(5)35)30(38)34(25,33)8/h11,15-16,19,22,24-25,28-29H,9-10,12-14,17H2,1-8H3,(H,39,40)/t19-,22+,24+,25+,28-,29+,32-,33+,34-/m1/s1
InChIKeyNUIFRLHLYFQTFB-FCCAPAQYSA-N
MW582.73 g/mol
LogP5.79
Rot. Bonds7

About 2-[(4S,5S,6S,8S,9S,10R,13R,14S,16S)-6-acetyloxy-4,8,10,14-tetramethyl-3,7-dioxo-16-propanoyloxy-5,6,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid

2-[(4S,5S,6S,8S,9S,10R,13R,14S,16S)-6-acetyloxy-4,8,10,14-tetramethyl-3,7-dioxo-16-propanoyloxy-5,6,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid (PubChem CID 163111712) has the molecular formula C34H46O8 and a molecular weight of 582.73 g/mol. Its IUPAC name is 2-[(4S,5S,6S,8S,9S,10R,13R,14S,16S)-6-acetyloxy-4,8,10,14-tetramethyl-3,7-dioxo-16-propanoyloxy-5,6,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid.

Molecular Properties

Compound Name2-[(4S,5S,6S,8S,9S,10R,13R,14S,16S)-6-acetyloxy-4,8,10,14-tetramethyl-3,7-dioxo-16-propanoyloxy-5,6,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
PubChem CID163111712
Molecular FormulaC34H46O8
Molecular Weight582.73 g/mol
Exact Mass582.32
IUPAC Name2-[(4S,5S,6S,8S,9S,10R,13R,14S,16S)-6-acetyloxy-4,8,10,14-tetramethyl-3,7-dioxo-16-propanoyloxy-5,6,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
SMILESCCC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)C1=C(CCC=C(C)C)C(=O)O
InChIInChI=1S/C34H46O8/c1-9-26(37)42-24-17-33(7)22(27(24)21(31(39)40)12-10-11-18(2)3)13-14-25-32(6)16-15-23(36)19(4)28(32)29(41-20(5)35)30(38)34(25,33)8/h11,15-16,19,22,24-25,28-29H,9-10,12-14,17H2,1-8H3,(H,39,40)/t19-,22+,24+,25+,28-,29+,32-,33+,34-/m1/s1
InChIKeyNUIFRLHLYFQTFB-FCCAPAQYSA-N
XLogP5.79
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.73
LogP ≤ 55.79
H-Bond Donors ≤ 51
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 2-[(4S,5S,6S,8S,9S,10R,13R,14S,16S)-6-acetyloxy-4,8,10,14-tetramethyl-3,7-dioxo-16-propanoyloxy-5,6,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid with MolForge

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Related Compounds

(2E)-2-[(4S,5R,6S,8S,9S,10R,13R,14S,16S)-6,16-diacetyloxy-4,8,10,14-tetramethyl-3,7-dioxo-5,6,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
CID 163055962
(2E)-2-[(4S,5S,6S,8R,9R,10R,13S,14R,16S)-6,16-diacetyloxy-4,8,10,14-tetramethyl-3,7-dioxo-5,6,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene]-6-hydroxy-6-methylheptanoic acid
CID 177397443
2-(7,16-diacetyloxy-4,8,10,14-tetramethyl-3,6-dioxo-5,7,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid
CID 162992889
(2E)-2-[(4S,5S,8S,9S,10S,13R,14S)-16-acetyloxy-4,8,10,14-tetramethyl-3-oxo-1,2,4,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
CID 154812627
(2Z)-2-[(4S,5S,6R,7R,8S,9S,10R,13R,14S,16S)-7,16-diacetyloxy-6-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,4,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
CID 118728787
[(1R,4aS,4bR,8S,8aS,9S,10aS)-1-(2-acetyloxy-5-methylhex-4-enyl)-1,4b,8,10a-tetramethyl-7,10-dioxo-3,4,4a,8,8a,9-hexahydro-2H-phenanthren-9-yl] acetate
CID 122222269
2-[(3R,4S,5S,8S,9S,10S,13R,14S,16R)-16-acetyloxy-3-hydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
CID 171148461
(2E)-2-[(4S,5S,8S,9S,10S,11R,13R,14S,16S)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,4,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
CID 71771753
2-[(4S,5S,8S,9S,10S,11R,13S,14S,16S)-16-acetyloxy-11-hydroxy-4,8,10,14-tetramethyl-3-oxo-1,2,4,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
CID 137244780
[(3R,4R,5R,6R,7S,8S,9S,10S,13R,14S,16S,17Z)-7-hydroxy-3,4,6,8,10,14-hexamethyl-17-(7-methyl-2-oxooct-6-en-3-ylidene)-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 59649465
2-(16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene)-6-methylhept-5-enoic acid
CID 3443
(2E)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,16S)-16-acetyloxy-3,11-dihydroxy-4,8,10,14-tetramethyl-2,3,4,5,6,7,9,11,12,13,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid
CID 11957550

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5S,6S,8S,9S,10R,13R,14S,16S)-6-acetyloxy-4,8,10,14-tetramethyl-3,7-dioxo-16-propanoyloxy-5,6,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid?
The IUPAC name of 2-[(4S,5S,6S,8S,9S,10R,13R,14S,16S)-6-acetyloxy-4,8,10,14-tetramethyl-3,7-dioxo-16-propanoyloxy-5,6,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid (CID 163111712) is 2-[(4S,5S,6S,8S,9S,10R,13R,14S,16S)-6-acetyloxy-4,8,10,14-tetramethyl-3,7-dioxo-16-propanoyloxy-5,6,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid.
What is the SMILES notation for 2-[(4S,5S,6S,8S,9S,10R,13R,14S,16S)-6-acetyloxy-4,8,10,14-tetramethyl-3,7-dioxo-16-propanoyloxy-5,6,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid?
The canonical SMILES for 2-[(4S,5S,6S,8S,9S,10R,13R,14S,16S)-6-acetyloxy-4,8,10,14-tetramethyl-3,7-dioxo-16-propanoyloxy-5,6,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid is CCC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)C=CC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)C1=C(CCC=C(C)C)C(=O)O.
What is the InChIKey of 2-[(4S,5S,6S,8S,9S,10R,13R,14S,16S)-6-acetyloxy-4,8,10,14-tetramethyl-3,7-dioxo-16-propanoyloxy-5,6,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid?
The InChIKey is NUIFRLHLYFQTFB-FCCAPAQYSA-N. The full InChI is InChI=1S/C34H46O8/c1-9-26(37)42-24-17-33(7)22(27(24)21(31(39)40)12-10-11-18(2)3)13-14-25-32(6)16-15-23(36)19(4)28(32)29(41-20(5)35)30(38)34(25,33)8/h11,15-16,19,22,24-25,28-29H,9-10,12-14,17H2,1-8H3,(H,39,40)/t19-,22+,24+,25+,28-,29+,32-,33+,34-/m1/s1.
What are the key properties of 2-[(4S,5S,6S,8S,9S,10R,13R,14S,16S)-6-acetyloxy-4,8,10,14-tetramethyl-3,7-dioxo-16-propanoyloxy-5,6,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid?
2-[(4S,5S,6S,8S,9S,10R,13R,14S,16S)-6-acetyloxy-4,8,10,14-tetramethyl-3,7-dioxo-16-propanoyloxy-5,6,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid has a molecular weight of 582.73 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5S,6S,8S,9S,10R,13R,14S,16S)-6-acetyloxy-4,8,10,14-tetramethyl-3,7-dioxo-16-propanoyloxy-5,6,9,11,12,13,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid is sourced from PubChem (CID 163111712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).