propan-2-yl 4-[(3R,5S,7R,10S,12S,13R,14S,17S)-7,12-diacetyloxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate

C30H48O7 — CID 131966266

IUPACpropan-2-yl 4-[(3R,5S,7R,10S,12S,13R,14S,17S)-7,12-diacetyloxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
SMILESCC(=O)OC1C[C@@H]2C[C@H](O)CC[C@]2(C)C2C[C@H](OC(C)=O)[C@]3(C)[C@@H](CCCC(=O)OC(C)C)CC[C@H]3C12
InChIInChI=1S/C30H48O7/c1-17(2)35-27(34)9-7-8-20-10-11-23-28-24(16-26(30(20,23)6)37-19(4)32)29(5)13-12-22(33)14-21(29)15-25(28)36-18(3)31/h17,20-26,28,33H,7-16H2,1-6H3/t20-,21-,22+,23-,24?,25?,26-,28?,29-,30+/m0/s1
InChIKeyAMCNPWRCIKFBJE-ZJMHTBKISA-N
MW520.71 g/mol
LogP5.21
Rot. Bonds7

About propan-2-yl 4-[(3R,5S,7R,10S,12S,13R,14S,17S)-7,12-diacetyloxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate

propan-2-yl 4-[(3R,5S,7R,10S,12S,13R,14S,17S)-7,12-diacetyloxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate (PubChem CID 131966266) has the molecular formula C30H48O7 and a molecular weight of 520.71 g/mol. Its IUPAC name is propan-2-yl 4-[(3R,5S,7R,10S,12S,13R,14S,17S)-7,12-diacetyloxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate.

Molecular Properties

Compound Namepropan-2-yl 4-[(3R,5S,7R,10S,12S,13R,14S,17S)-7,12-diacetyloxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
PubChem CID131966266
Molecular FormulaC30H48O7
Molecular Weight520.71 g/mol
Exact Mass520.34
IUPAC Namepropan-2-yl 4-[(3R,5S,7R,10S,12S,13R,14S,17S)-7,12-diacetyloxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate
SMILESCC(=O)OC1C[C@@H]2C[C@H](O)CC[C@]2(C)C2C[C@H](OC(C)=O)[C@]3(C)[C@@H](CCCC(=O)OC(C)C)CC[C@H]3C12
InChIInChI=1S/C30H48O7/c1-17(2)35-27(34)9-7-8-20-10-11-23-28-24(16-26(30(20,23)6)37-19(4)32)29(5)13-12-22(33)14-21(29)15-25(28)36-18(3)31/h17,20-26,28,33H,7-16H2,1-6H3/t20-,21-,22+,23-,24?,25?,26-,28?,29-,30+/m0/s1
InChIKeyAMCNPWRCIKFBJE-ZJMHTBKISA-N
XLogP5.21
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze propan-2-yl 4-[(3R,5S,7R,10S,12S,13R,14S,17S)-7,12-diacetyloxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[(3R,5S,7R,10S,12S,13R,14S,17S)-7,12-diacetyloxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate?
The IUPAC name of propan-2-yl 4-[(3R,5S,7R,10S,12S,13R,14S,17S)-7,12-diacetyloxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate (CID 131966266) is propan-2-yl 4-[(3R,5S,7R,10S,12S,13R,14S,17S)-7,12-diacetyloxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate.
What is the SMILES notation for propan-2-yl 4-[(3R,5S,7R,10S,12S,13R,14S,17S)-7,12-diacetyloxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate?
The canonical SMILES for propan-2-yl 4-[(3R,5S,7R,10S,12S,13R,14S,17S)-7,12-diacetyloxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate is CC(=O)OC1C[C@@H]2C[C@H](O)CC[C@]2(C)C2C[C@H](OC(C)=O)[C@]3(C)[C@@H](CCCC(=O)OC(C)C)CC[C@H]3C12.
What is the InChIKey of propan-2-yl 4-[(3R,5S,7R,10S,12S,13R,14S,17S)-7,12-diacetyloxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate?
The InChIKey is AMCNPWRCIKFBJE-ZJMHTBKISA-N. The full InChI is InChI=1S/C30H48O7/c1-17(2)35-27(34)9-7-8-20-10-11-23-28-24(16-26(30(20,23)6)37-19(4)32)29(5)13-12-22(33)14-21(29)15-25(28)36-18(3)31/h17,20-26,28,33H,7-16H2,1-6H3/t20-,21-,22+,23-,24?,25?,26-,28?,29-,30+/m0/s1.
What are the key properties of propan-2-yl 4-[(3R,5S,7R,10S,12S,13R,14S,17S)-7,12-diacetyloxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate?
propan-2-yl 4-[(3R,5S,7R,10S,12S,13R,14S,17S)-7,12-diacetyloxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate has a molecular weight of 520.71 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[(3R,5S,7R,10S,12S,13R,14S,17S)-7,12-diacetyloxy-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]butanoate is sourced from PubChem (CID 131966266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).