methyl (4R)-4-[(3R,5R,6S,7S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-6-formyloxy-7-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

C28H44O7 — CID 164522944

IUPACmethyl (4R)-4-[(3R,5R,6S,7S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-6-formyloxy-7-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]3[C@H](O)[C@@H](OC=O)[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H44O7/c1-16(6-9-23(31)33-5)19-7-8-20-24-21(11-13-27(19,20)3)28(4)12-10-18(35-17(2)30)14-22(28)26(25(24)32)34-15-29/h15-16,18-22,24-26,32H,6-14H2,1-5H3/t16-,18-,19-,20+,21+,22+,24+,25+,26+,27-,28-/m1/s1
InChIKeyFFSXIQWKNIXNKY-QOXXLRBNSA-N
MW492.65 g/mol
LogP4.29
Rot. Bonds7

About methyl (4R)-4-[(3R,5R,6S,7S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-6-formyloxy-7-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-[(3R,5R,6S,7S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-6-formyloxy-7-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 164522944) has the molecular formula C28H44O7 and a molecular weight of 492.65 g/mol. Its IUPAC name is methyl (4R)-4-[(3R,5R,6S,7S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-6-formyloxy-7-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-[(3R,5R,6S,7S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-6-formyloxy-7-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 CID164522944
Molecular FormulaC28H44O7
Molecular Weight492.65 g/mol
Exact Mass492.31
IUPAC Namemethyl (4R)-4-[(3R,5R,6S,7S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-6-formyloxy-7-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]3[C@H](O)[C@@H](OC=O)[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C28H44O7/c1-16(6-9-23(31)33-5)19-7-8-20-24-21(11-13-27(19,20)3)28(4)12-10-18(35-17(2)30)14-22(28)26(25(24)32)34-15-29/h15-16,18-22,24-26,32H,6-14H2,1-5H3/t16-,18-,19-,20+,21+,22+,24+,25+,26+,27-,28-/m1/s1
InChIKeyFFSXIQWKNIXNKY-QOXXLRBNSA-N
XLogP4.29
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (4R)-4-[(3R,5R,6S,7S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-6-formyloxy-7-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 (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 (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 (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,5R,6R,7R,8S,9S,10R,13R,14S,17R)-3,6,7-trihydroxy-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 14445280
ethyl (4R)-4-[(5R,7S,8S,9S,10R,13R,14S,17R)-3,6,7-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 162639955
methyl (4S)-4-[(3R,5R,8R,9R,10S,13S,14R,17S)-3-acetyloxy-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 125030331
methyl (4R)-4-[(3R,6S,10R,13R)-10,13-dimethyl-3,6,7-tris(trimethylsilyloxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 137325384
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
methyl 4-(3-acetyloxy-10,13-dimethyl-7-oxo-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 572210
methyl (4R)-4-[(3R,5S,6S,10S,13R)-3-acetyloxy-10,13-dimethyl-7-oxo-6-propyl-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 155185592
methyl (4R)-4-[(3R,5S,6R,10S,13R,17R)-3-acetyloxy-6-ethyl-7,11-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 159196400
methyl (4R)-4-[(3R,5S,6R,7R,8S,9S,10S,13R,14S,17R)-3,7-dihydroxy-6,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 11729485

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3R,5R,6S,7S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-6-formyloxy-7-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-[(3R,5R,6S,7S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-6-formyloxy-7-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 164522944) is methyl (4R)-4-[(3R,5R,6S,7S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-6-formyloxy-7-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-[(3R,5R,6S,7S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-6-formyloxy-7-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-[(3R,5R,6S,7S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-6-formyloxy-7-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]3[C@H](O)[C@@H](OC=O)[C@@H]4C[C@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of methyl (4R)-4-[(3R,5R,6S,7S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-6-formyloxy-7-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 FFSXIQWKNIXNKY-QOXXLRBNSA-N. The full InChI is InChI=1S/C28H44O7/c1-16(6-9-23(31)33-5)19-7-8-20-24-21(11-13-27(19,20)3)28(4)12-10-18(35-17(2)30)14-22(28)26(25(24)32)34-15-29/h15-16,18-22,24-26,32H,6-14H2,1-5H3/t16-,18-,19-,20+,21+,22+,24+,25+,26+,27-,28-/m1/s1.
What are the key properties of methyl (4R)-4-[(3R,5R,6S,7S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-6-formyloxy-7-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-[(3R,5R,6S,7S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-6-formyloxy-7-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 492.65 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(3R,5R,6S,7S,8S,9S,10R,13R,14S,17R)-3-acetyloxy-6-formyloxy-7-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 164522944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).