(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

C33H46O9 — CID 177397443

IUPAC(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
SMILESCC(=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(/CCCC(C)(C)O)C(=O)O
InChIInChI=1S/C33H46O9/c1-17-22(36)13-15-31(6)24-12-11-21-25(20(29(38)39)10-9-14-30(4,5)40)23(41-18(2)34)16-32(21,7)33(24,8)28(37)27(26(17)31)42-19(3)35/h13,15,17,21,23-24,26-27,40H,9-12,14,16H2,1-8H3,(H,38,39)/b25-20+/t17-,21-,23+,24-,26-,27+,31-,32-,33+/m1/s1
InChIKeyWLRJWQXWJBEULT-JBHVDSDOSA-N
MW586.72 g/mol
LogP4.59
Rot. Bonds7

About (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

(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 (PubChem CID 177397443) has the molecular formula C33H46O9 and a molecular weight of 586.72 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID177397443
Molecular FormulaC33H46O9
Molecular Weight586.72 g/mol
Exact Mass586.31
IUPAC Name(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
SMILESCC(=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(/CCCC(C)(C)O)C(=O)O
InChIInChI=1S/C33H46O9/c1-17-22(36)13-15-31(6)24-12-11-21-25(20(29(38)39)10-9-14-30(4,5)40)23(41-18(2)34)16-32(21,7)33(24,8)28(37)27(26(17)31)42-19(3)35/h13,15,17,21,23-24,26-27,40H,9-12,14,16H2,1-8H3,(H,38,39)/b25-20+/t17-,21-,23+,24-,26-,27+,31-,32-,33+/m1/s1
InChIKeyWLRJWQXWJBEULT-JBHVDSDOSA-N
XLogP4.59
TPSA144.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.72
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 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
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
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
[(4S,5S,6S,8S,9S,10R,13R,14S,16S)-6-acetyloxy-17-[(6S)-6-(2-hydroxypropan-2-yl)-2-oxooxan-3-ylidene]-4,8,10,14-tetramethyl-3,7-dioxo-2,4,5,6,9,11,12,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
CID 139590100
[(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
(2Z)-2-[16-acetyloxy-6-(3-chloro-2,2-dimethylpropanoyl)oxy-3,7-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-methylheptanoic acid
CID 11273784
(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
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
(2Z)-2-[(3R,4S,5S,8S,9S,10S,11R,13R,14S,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]-5,6-dihydroxy-6-methylheptanoic acid
CID 122384394

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=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(/CCCC(C)(C)O)C(=O)O.
What is the InChIKey of (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?
The InChIKey is WLRJWQXWJBEULT-JBHVDSDOSA-N. The full InChI is InChI=1S/C33H46O9/c1-17-22(36)13-15-31(6)24-12-11-21-25(20(29(38)39)10-9-14-30(4,5)40)23(41-18(2)34)16-32(21,7)33(24,8)28(37)27(26(17)31)42-19(3)35/h13,15,17,21,23-24,26-27,40H,9-12,14,16H2,1-8H3,(H,38,39)/b25-20+/t17-,21-,23+,24-,26-,27+,31-,32-,33+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 586.72 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 177397443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).