methyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-2,7-diacetyloxy-12-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]pentanoate

C29H46O7 — CID 70540270

IUPACmethyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-2,7-diacetyloxy-12-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]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(OC(C)=O)C[C@@H]4CCC(OC(C)=O)C[C@]4(C)[C@H]3CC(O)[C@]12C
InChIInChI=1S/C29H46O7/c1-16(7-12-26(33)34-6)21-10-11-22-27-23(14-25(32)29(21,22)5)28(4)15-20(35-17(2)30)9-8-19(28)13-24(27)36-18(3)31/h16,19-25,27,32H,7-15H2,1-6H3/t16-,19+,20?,21-,22+,23+,24?,25?,27+,28+,29-/m1/s1
InChIKeyHUZRBJGKJJYICK-JMVSQRRLSA-N
MW506.68 g/mol
LogP4.68
Rot. Bonds6

About methyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-2,7-diacetyloxy-12-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]pentanoate

methyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-2,7-diacetyloxy-12-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]pentanoate (PubChem CID 70540270) has the molecular formula C29H46O7 and a molecular weight of 506.68 g/mol. Its IUPAC name is methyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-2,7-diacetyloxy-12-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]pentanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-2,7-diacetyloxy-12-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]pentanoate
PubChem CID70540270
Molecular FormulaC29H46O7
Molecular Weight506.68 g/mol
Exact Mass506.32
IUPAC Namemethyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-2,7-diacetyloxy-12-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]pentanoate
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(OC(C)=O)C[C@@H]4CCC(OC(C)=O)C[C@]4(C)[C@H]3CC(O)[C@]12C
InChIInChI=1S/C29H46O7/c1-16(7-12-26(33)34-6)21-10-11-22-27-23(14-25(32)29(21,22)5)28(4)15-20(35-17(2)30)9-8-19(28)13-24(27)36-18(3)31/h16,19-25,27,32H,7-15H2,1-6H3/t16-,19+,20?,21-,22+,23+,24?,25?,27+,28+,29-/m1/s1
InChIKeyHUZRBJGKJJYICK-JMVSQRRLSA-N
XLogP4.68
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.68
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-2,7-diacetyloxy-12-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]pentanoate with MolForge

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Related Compounds

methyl (4S)-4-[(3S,5R,7R,8S,9R,10S,12R,13S,14R,17S)-3,7-diacetyloxy-12-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]pentanoate
CID 124907364
methyl (4R)-4-[(3S,5R,7R,8S,9R,10S,12R,13R,14R,17S)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 124897018
methyl (4S)-4-[(3S,5R,7R,8R,9S,10S,12R,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 99572931
methyl 4-[(3R,5S,7R,12R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 6428113
methyl (4R)-4-[(3R,5S,7R,8R,9R,10S,12S,13R,14R,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 9499563
methyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14R,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 9499567
methyl (4R)-4-[(3R,5R,8R,9R,10S,12S,13R,14R,17S)-3-acetyloxy-12-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]pentanoate
CID 124915631
methyl (4R)-4-[(5R,7R,8R,9S,10S,12R,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 134779335
methyl (4R)-4-[(3R,5S,7R,8R,9R,10S,13R,14R,17R)-3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 162901995
methyl (4R)-4-[(3R,7R,8R,9S,10S,13R,14S,17R)-3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 21140625
methyl (4S)-4-[(3R,5S,7R,8R,9R,10S,13R,14R,17R)-3,7-diacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 7173505
methyl (4R)-4-[(3R,5S,6R,10S,12S,13R,17R)-3-acetyloxy-6-ethyl-7,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 158325505

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-2,7-diacetyloxy-12-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]pentanoate?
The IUPAC name of methyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-2,7-diacetyloxy-12-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]pentanoate (CID 70540270) is methyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-2,7-diacetyloxy-12-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]pentanoate.
What is the SMILES notation for methyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-2,7-diacetyloxy-12-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]pentanoate?
The canonical SMILES for methyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-2,7-diacetyloxy-12-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]pentanoate is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(OC(C)=O)C[C@@H]4CCC(OC(C)=O)C[C@]4(C)[C@H]3CC(O)[C@]12C.
What is the InChIKey of methyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-2,7-diacetyloxy-12-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]pentanoate?
The InChIKey is HUZRBJGKJJYICK-JMVSQRRLSA-N. The full InChI is InChI=1S/C29H46O7/c1-16(7-12-26(33)34-6)21-10-11-22-27-23(14-25(32)29(21,22)5)28(4)15-20(35-17(2)30)9-8-19(28)13-24(27)36-18(3)31/h16,19-25,27,32H,7-15H2,1-6H3/t16-,19+,20?,21-,22+,23+,24?,25?,27+,28+,29-/m1/s1.
What are the key properties of methyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-2,7-diacetyloxy-12-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]pentanoate?
methyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-2,7-diacetyloxy-12-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]pentanoate has a molecular weight of 506.68 g/mol, XLogP of 4.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-2,7-diacetyloxy-12-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]pentanoate is sourced from PubChem (CID 70540270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).