dimethyl (2S,4aR,4bS,6aS,10aR,11aS,11bR)-7-acetyl-2-acetyloxy-4a,6a-dimethyl-2,3,4,4b,5,6,8,10a,11,11a,11b,12-dodecahydro-1H-indeno[2,1-a]phenanthrene-9,10-dicarboxylate

C31H40O7 — CID 99578033

IUPACdimethyl (2S,4aR,4bS,6aS,10aR,11aS,11bR)-7-acetyl-2-acetyloxy-4a,6a-dimethyl-2,3,4,4b,5,6,8,10a,11,11a,11b,12-dodecahydro-1H-indeno[2,1-a]phenanthrene-9,10-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=C(C(C)=O)C1
InChIInChI=1S/C31H40O7/c1-16(32)21-14-23(28(34)36-5)26(29(35)37-6)22-15-25-20-8-7-18-13-19(38-17(2)33)9-11-30(18,3)24(20)10-12-31(25,4)27(21)22/h7,19-20,22,24-25H,8-15H2,1-6H3/t19-,20+,22-,24-,25-,30-,31-/m0/s1
InChIKeyVJQPERZKHQJDQQ-IYLKOUMNSA-N
MW524.65 g/mol
LogP5.04
Rot. Bonds4

About dimethyl (2S,4aR,4bS,6aS,10aR,11aS,11bR)-7-acetyl-2-acetyloxy-4a,6a-dimethyl-2,3,4,4b,5,6,8,10a,11,11a,11b,12-dodecahydro-1H-indeno[2,1-a]phenanthrene-9,10-dicarboxylate

dimethyl (2S,4aR,4bS,6aS,10aR,11aS,11bR)-7-acetyl-2-acetyloxy-4a,6a-dimethyl-2,3,4,4b,5,6,8,10a,11,11a,11b,12-dodecahydro-1H-indeno[2,1-a]phenanthrene-9,10-dicarboxylate (PubChem CID 99578033) has the molecular formula C31H40O7 and a molecular weight of 524.65 g/mol. Its IUPAC name is dimethyl (2S,4aR,4bS,6aS,10aR,11aS,11bR)-7-acetyl-2-acetyloxy-4a,6a-dimethyl-2,3,4,4b,5,6,8,10a,11,11a,11b,12-dodecahydro-1H-indeno[2,1-a]phenanthrene-9,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,4aR,4bS,6aS,10aR,11aS,11bR)-7-acetyl-2-acetyloxy-4a,6a-dimethyl-2,3,4,4b,5,6,8,10a,11,11a,11b,12-dodecahydro-1H-indeno[2,1-a]phenanthrene-9,10-dicarboxylate
PubChem CID99578033
Molecular FormulaC31H40O7
Molecular Weight524.65 g/mol
Exact Mass524.28
IUPAC Namedimethyl (2S,4aR,4bS,6aS,10aR,11aS,11bR)-7-acetyl-2-acetyloxy-4a,6a-dimethyl-2,3,4,4b,5,6,8,10a,11,11a,11b,12-dodecahydro-1H-indeno[2,1-a]phenanthrene-9,10-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=C(C(C)=O)C1
InChIInChI=1S/C31H40O7/c1-16(32)21-14-23(28(34)36-5)26(29(35)37-6)22-15-25-20-8-7-18-13-19(38-17(2)33)9-11-30(18,3)24(20)10-12-31(25,4)27(21)22/h7,19-20,22,24-25H,8-15H2,1-6H3/t19-,20+,22-,24-,25-,30-,31-/m0/s1
InChIKeyVJQPERZKHQJDQQ-IYLKOUMNSA-N
XLogP5.04
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.65
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze dimethyl (2S,4aR,4bS,6aS,10aR,11aS,11bR)-7-acetyl-2-acetyloxy-4a,6a-dimethyl-2,3,4,4b,5,6,8,10a,11,11a,11b,12-dodecahydro-1H-indeno[2,1-a]phenanthrene-9,10-dicarboxylate with MolForge

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Related Compounds

dimethyl 7-acetyl-2-acetyloxy-4a,6a-dimethyl-2,3,4,4b,5,6,8,10a,11,11a,11b,12-dodecahydro-1H-indeno[2,1-a]phenanthrene-9,10-dicarboxylate
CID 4614279
[(3S,8R,9R,10S,13R,14R,16S)-16-bromo-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11887736
[(3S,8R,9S,10R,13S,14S,16R)-10,13,16-trimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 12831940
[(3R,8S,9S,10R,13S,14R)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 124898947
(3R,8S,9R,10S,13S,14R)-3-acetyloxy-10-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-13-carboxylic acid
CID 125463104
[(3R,8R,9R,10R,13S,14R,17Z)-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 124915245
[(8R,9S,10R,13S,14S)-17-acetamido-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 134694362
[(3S,8R,9S,10R,13S,14S,16S,17E)-16-acetyloxy-17-methoxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 101281719
[(3S,8R,9S,10R,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 11878079
[(3S,10R)-10,13-dimethyl-17-oxo-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 143189890
[(3S,10R,13S)-16-acetyloxy-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 90955911
ethyl (1R,2S,4S,10S,13S,14R,17S)-17-acetyloxy-8,10,14-trimethyl-7-thiapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-5,8,19-triene-5-carboxylate
CID 11648475

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,4aR,4bS,6aS,10aR,11aS,11bR)-7-acetyl-2-acetyloxy-4a,6a-dimethyl-2,3,4,4b,5,6,8,10a,11,11a,11b,12-dodecahydro-1H-indeno[2,1-a]phenanthrene-9,10-dicarboxylate?
The IUPAC name of dimethyl (2S,4aR,4bS,6aS,10aR,11aS,11bR)-7-acetyl-2-acetyloxy-4a,6a-dimethyl-2,3,4,4b,5,6,8,10a,11,11a,11b,12-dodecahydro-1H-indeno[2,1-a]phenanthrene-9,10-dicarboxylate (CID 99578033) is dimethyl (2S,4aR,4bS,6aS,10aR,11aS,11bR)-7-acetyl-2-acetyloxy-4a,6a-dimethyl-2,3,4,4b,5,6,8,10a,11,11a,11b,12-dodecahydro-1H-indeno[2,1-a]phenanthrene-9,10-dicarboxylate.
What is the SMILES notation for dimethyl (2S,4aR,4bS,6aS,10aR,11aS,11bR)-7-acetyl-2-acetyloxy-4a,6a-dimethyl-2,3,4,4b,5,6,8,10a,11,11a,11b,12-dodecahydro-1H-indeno[2,1-a]phenanthrene-9,10-dicarboxylate?
The canonical SMILES for dimethyl (2S,4aR,4bS,6aS,10aR,11aS,11bR)-7-acetyl-2-acetyloxy-4a,6a-dimethyl-2,3,4,4b,5,6,8,10a,11,11a,11b,12-dodecahydro-1H-indeno[2,1-a]phenanthrene-9,10-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@@H]2C[C@H]3[C@@H]4CC=C5C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]3(C)C2=C(C(C)=O)C1.
What is the InChIKey of dimethyl (2S,4aR,4bS,6aS,10aR,11aS,11bR)-7-acetyl-2-acetyloxy-4a,6a-dimethyl-2,3,4,4b,5,6,8,10a,11,11a,11b,12-dodecahydro-1H-indeno[2,1-a]phenanthrene-9,10-dicarboxylate?
The InChIKey is VJQPERZKHQJDQQ-IYLKOUMNSA-N. The full InChI is InChI=1S/C31H40O7/c1-16(32)21-14-23(28(34)36-5)26(29(35)37-6)22-15-25-20-8-7-18-13-19(38-17(2)33)9-11-30(18,3)24(20)10-12-31(25,4)27(21)22/h7,19-20,22,24-25H,8-15H2,1-6H3/t19-,20+,22-,24-,25-,30-,31-/m0/s1.
What are the key properties of dimethyl (2S,4aR,4bS,6aS,10aR,11aS,11bR)-7-acetyl-2-acetyloxy-4a,6a-dimethyl-2,3,4,4b,5,6,8,10a,11,11a,11b,12-dodecahydro-1H-indeno[2,1-a]phenanthrene-9,10-dicarboxylate?
dimethyl (2S,4aR,4bS,6aS,10aR,11aS,11bR)-7-acetyl-2-acetyloxy-4a,6a-dimethyl-2,3,4,4b,5,6,8,10a,11,11a,11b,12-dodecahydro-1H-indeno[2,1-a]phenanthrene-9,10-dicarboxylate has a molecular weight of 524.65 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,4aR,4bS,6aS,10aR,11aS,11bR)-7-acetyl-2-acetyloxy-4a,6a-dimethyl-2,3,4,4b,5,6,8,10a,11,11a,11b,12-dodecahydro-1H-indeno[2,1-a]phenanthrene-9,10-dicarboxylate is sourced from PubChem (CID 99578033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).