[(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

C33H46O9 — CID 139590100

IUPAC[(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
SMILESCC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)CCC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)C1=C1CC[C@@H](C(C)(C)O)OC1=O
InChIInChI=1S/C33H46O9/c1-16-21(36)13-14-31(6)23-11-10-20-25(19-9-12-24(30(4,5)39)42-29(19)38)22(40-17(2)34)15-32(20,7)33(23,8)28(37)27(26(16)31)41-18(3)35/h16,20,22-24,26-27,39H,9-15H2,1-8H3/t16-,20+,22+,23+,24+,26-,27+,31-,32+,33-/m1/s1
InChIKeyWTHKHCCTZZPZPB-JIGOLBMKSA-N
MW586.72 g/mol
LogP4.27
Rot. Bonds3

About [(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

[(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 (PubChem CID 139590100) has the molecular formula C33H46O9 and a molecular weight of 586.72 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID139590100
Molecular FormulaC33H46O9
Molecular Weight586.72 g/mol
Exact Mass586.31
IUPAC Name[(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
SMILESCC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)CCC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)C1=C1CC[C@@H](C(C)(C)O)OC1=O
InChIInChI=1S/C33H46O9/c1-16-21(36)13-14-31(6)23-11-10-20-25(19-9-12-24(30(4,5)39)42-29(19)38)22(40-17(2)34)15-32(20,7)33(23,8)28(37)27(26(16)31)41-18(3)35/h16,20,22-24,26-27,39H,9-15H2,1-8H3/t16-,20+,22+,23+,24+,26-,27+,31-,32+,33-/m1/s1
InChIKeyWTHKHCCTZZPZPB-JIGOLBMKSA-N
XLogP4.27
TPSA133.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.72
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

(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
(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
(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
(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
[4-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-9-oxo-2,3,3a,4,5,6,7,7a,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-7-yl] acetate
CID 162903028
[(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-hydroxy-2-methyl-1-(1,5,11,13-tetramethyl-18-oxo-16-oxapentacyclo[9.7.0.02,8.06,8.012,17]octadecan-15-yl)propyl] acetate
CID 123255969
(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,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
[(8R,9R,10S,11R,13S,14S,17S)-17-[(2S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-3-oxo-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-11-yl] acetate
CID 91184313

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)CCC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)C1=C1CC[C@@H](C(C)(C)O)OC1=O.
What is the InChIKey of [(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?
The InChIKey is WTHKHCCTZZPZPB-JIGOLBMKSA-N. The full InChI is InChI=1S/C33H46O9/c1-16-21(36)13-14-31(6)23-11-10-20-25(19-9-12-24(30(4,5)39)42-29(19)38)22(40-17(2)34)15-32(20,7)33(23,8)28(37)27(26(16)31)41-18(3)35/h16,20,22-24,26-27,39H,9-15H2,1-8H3/t16-,20+,22+,23+,24+,26-,27+,31-,32+,33-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 586.72 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 139590100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).