methyl (4R)-4-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-3-hydroxy-6-methoxy-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

C26H42O5 — CID 11327989

IUPACmethyl (4R)-4-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-3-hydroxy-6-methoxy-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
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](OC)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H42O5/c1-15(6-9-21(28)30-4)17-7-8-18-22-19(11-13-25(17,18)2)26(3)12-10-16(27)14-20(26)24(31-5)23(22)29/h15-20,22,24,27H,6-14H2,1-5H3/t15-,16-,17-,18+,19+,20+,22+,24-,25-,26-/m1/s1
InChIKeyNATZPKKNGQDIIL-VSXGHLLUSA-N
MW434.62 g/mol
LogP4.40
Rot. Bonds5

About methyl (4R)-4-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-3-hydroxy-6-methoxy-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

methyl (4R)-4-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-3-hydroxy-6-methoxy-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 (PubChem CID 11327989) has the molecular formula C26H42O5 and a molecular weight of 434.62 g/mol. Its IUPAC name is methyl (4R)-4-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-3-hydroxy-6-methoxy-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.

Molecular Properties

Compound Namemethyl (4R)-4-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-3-hydroxy-6-methoxy-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
PubChem CID11327989
Molecular FormulaC26H42O5
Molecular Weight434.62 g/mol
Exact Mass434.30
IUPAC Namemethyl (4R)-4-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-3-hydroxy-6-methoxy-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
SMILESCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](OC)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C26H42O5/c1-15(6-9-21(28)30-4)17-7-8-18-22-19(11-13-25(17,18)2)26(3)12-10-16(27)14-20(26)24(31-5)23(22)29/h15-20,22,24,27H,6-14H2,1-5H3/t15-,16-,17-,18+,19+,20+,22+,24-,25-,26-/m1/s1
InChIKeyNATZPKKNGQDIIL-VSXGHLLUSA-N
XLogP4.40
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.62
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (4R)-4-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-3-hydroxy-6-methoxy-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 with MolForge

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Related Compounds

methyl 4-(6-ethyl-3-hydroxy-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 73078162
methyl (4R)-4-[(3R,5S,6R,10S,13R,17R)-3-hydroxy-10,13-dimethyl-7-oxo-6-(1,2,2,2-tetradeuterioethyl)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 140840956
methyl (4R)-4-(3-hydroxy-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 144967382
methyl 4-[(3R,5S,8R,9S,10S,13R,14S)-3-hydroxy-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 138656276
methyl (4S)-4-[(3S,5S,6S,8R,9R,10R,13R,14S,17R)-3,6-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 11897851
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
methyl (4R)-4-[(3R,10R,13R)-3-hydroxy-10,13-dimethyl-6-methylidene-7-oxo-2,3,4,5,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 167224148
methyl (4R)-4-[(3R,5S,6R,10S,13R,14R,17R)-6-ethyl-3-hydroxy-10,13-dimethyl-7-(oxomethylidene)-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 142308007
methyl (4R)-4-[(3R,5S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 14237015
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
methyl (4R)-4-[(3R,5R,10R,13R)-3-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 167344834
ethyl (4R)-4-[(3R,6R,10S,13R,17R)-6-ethyl-3-hydroxy-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 131999468

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-3-hydroxy-6-methoxy-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?
The IUPAC name of methyl (4R)-4-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-3-hydroxy-6-methoxy-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 11327989) is methyl (4R)-4-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-3-hydroxy-6-methoxy-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.
What is the SMILES notation for methyl (4R)-4-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-3-hydroxy-6-methoxy-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?
The canonical SMILES for methyl (4R)-4-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-3-hydroxy-6-methoxy-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 is COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C(=O)[C@H](OC)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of methyl (4R)-4-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-3-hydroxy-6-methoxy-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?
The InChIKey is NATZPKKNGQDIIL-VSXGHLLUSA-N. The full InChI is InChI=1S/C26H42O5/c1-15(6-9-21(28)30-4)17-7-8-18-22-19(11-13-25(17,18)2)26(3)12-10-16(27)14-20(26)24(31-5)23(22)29/h15-20,22,24,27H,6-14H2,1-5H3/t15-,16-,17-,18+,19+,20+,22+,24-,25-,26-/m1/s1.
What are the key properties of methyl (4R)-4-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-3-hydroxy-6-methoxy-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?
methyl (4R)-4-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-3-hydroxy-6-methoxy-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 has a molecular weight of 434.62 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[(3R,5R,6R,8S,9S,10R,13R,14S,17R)-3-hydroxy-6-methoxy-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 is sourced from PubChem (CID 11327989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).