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

C30H52O9 — CID 90464508

IUPAC(2R,4R)-2-hydroxy-4-[(3R,5S,7R,8R,10S,13R,14S,15S,17R)-3,7,15-tris(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESCOCO[C@@H]1CC[C@]2(C)C3CC[C@@]4(C)[C@H]([C@@H]3[C@H](OCOC)C[C@@H]2C1)[C@@H](OCOC)C[C@@H]4[C@H](C)C[C@@H](O)C(=O)O
InChIInChI=1S/C30H52O9/c1-18(11-23(31)28(32)33)22-14-25(39-17-36-6)27-26-21(8-10-30(22,27)3)29(2)9-7-20(37-15-34-4)12-19(29)13-24(26)38-16-35-5/h18-27,31H,7-17H2,1-6H3,(H,32,33)/t18-,19+,20-,21?,22-,23-,24-,25+,26+,27+,29+,30-/m1/s1
InChIKeyWPDLOMBGWBYRGJ-GBEWGWIWSA-N
MW556.74 g/mol
LogP4.30
Rot. Bonds13

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

(2R,4R)-2-hydroxy-4-[(3R,5S,7R,8R,10S,13R,14S,15S,17R)-3,7,15-tris(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (PubChem CID 90464508) has the molecular formula C30H52O9 and a molecular weight of 556.74 g/mol. Its IUPAC name is (2R,4R)-2-hydroxy-4-[(3R,5S,7R,8R,10S,13R,14S,15S,17R)-3,7,15-tris(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.

Molecular Properties

Compound Name(2R,4R)-2-hydroxy-4-[(3R,5S,7R,8R,10S,13R,14S,15S,17R)-3,7,15-tris(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
PubChem CID90464508
Molecular FormulaC30H52O9
Molecular Weight556.74 g/mol
Exact Mass556.36
IUPAC Name(2R,4R)-2-hydroxy-4-[(3R,5S,7R,8R,10S,13R,14S,15S,17R)-3,7,15-tris(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
SMILESCOCO[C@@H]1CC[C@]2(C)C3CC[C@@]4(C)[C@H]([C@@H]3[C@H](OCOC)C[C@@H]2C1)[C@@H](OCOC)C[C@@H]4[C@H](C)C[C@@H](O)C(=O)O
InChIInChI=1S/C30H52O9/c1-18(11-23(31)28(32)33)22-14-25(39-17-36-6)27-26-21(8-10-30(22,27)3)29(2)9-7-20(37-15-34-4)12-19(29)13-24(26)38-16-35-5/h18-27,31H,7-17H2,1-6H3,(H,32,33)/t18-,19+,20-,21?,22-,23-,24-,25+,26+,27+,29+,30-/m1/s1
InChIKeyWPDLOMBGWBYRGJ-GBEWGWIWSA-N
XLogP4.30
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.74
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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

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Related Compounds

(4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentan-1-ol
CID 154776189
2-hydroxy-4-(3,7,15-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)pentanoic acid
CID 123265245
methyl (4R)-4-[(1R,3S,5R,8S,9S,12R,13R,15S)-5-(methoxymethoxy)-8,12-dimethyl-16,18-dioxapentacyclo[10.6.2.03,8.09,19.015,20]icosan-13-yl]pentanoate
CID 122584208
4-(3,7-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)-2-hydroxypentanoic acid
CID 14557909
4-(3,7-diethoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
CID 134253549
4-(7-ethoxy-3-methoxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid
CID 134253546
(4R)-4-[(5S,7R,8R,9S,10S,13R,14S,17R)-7-(methoxymethoxy)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 155645115
(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxypentanoic acid
CID 67422765
methyl (4R)-4-[(2S,3S,5S,7R,8R,9S,10S,13R,14S,17R)-2-fluoro-3-hydroxy-7-(methoxymethoxy)-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 156787311
methyl (4R)-4-[(3R,5S,10S,13R,17R)-2,2-difluoro-7-(methoxymethoxy)-3,10,13-trimethyl-1,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pentanoate
CID 163640778
(5R)-5-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-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]hexan-2-one;(4R)-4-[(3R,5S,8R,9S,10S,13R,14S,17R)-7-(methoxymethoxy)-3,10,13-trimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 165021000
6-[3,6-bis(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-ol
CID 71343476

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-hydroxy-4-[(3R,5S,7R,8R,10S,13R,14S,15S,17R)-3,7,15-tris(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The IUPAC name of (2R,4R)-2-hydroxy-4-[(3R,5S,7R,8R,10S,13R,14S,15S,17R)-3,7,15-tris(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid (CID 90464508) is (2R,4R)-2-hydroxy-4-[(3R,5S,7R,8R,10S,13R,14S,15S,17R)-3,7,15-tris(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid.
What is the SMILES notation for (2R,4R)-2-hydroxy-4-[(3R,5S,7R,8R,10S,13R,14S,15S,17R)-3,7,15-tris(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The canonical SMILES for (2R,4R)-2-hydroxy-4-[(3R,5S,7R,8R,10S,13R,14S,15S,17R)-3,7,15-tris(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is COCO[C@@H]1CC[C@]2(C)C3CC[C@@]4(C)[C@H]([C@@H]3[C@H](OCOC)C[C@@H]2C1)[C@@H](OCOC)C[C@@H]4[C@H](C)C[C@@H](O)C(=O)O.
What is the InChIKey of (2R,4R)-2-hydroxy-4-[(3R,5S,7R,8R,10S,13R,14S,15S,17R)-3,7,15-tris(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
The InChIKey is WPDLOMBGWBYRGJ-GBEWGWIWSA-N. The full InChI is InChI=1S/C30H52O9/c1-18(11-23(31)28(32)33)22-14-25(39-17-36-6)27-26-21(8-10-30(22,27)3)29(2)9-7-20(37-15-34-4)12-19(29)13-24(26)38-16-35-5/h18-27,31H,7-17H2,1-6H3,(H,32,33)/t18-,19+,20-,21?,22-,23-,24-,25+,26+,27+,29+,30-/m1/s1.
What are the key properties of (2R,4R)-2-hydroxy-4-[(3R,5S,7R,8R,10S,13R,14S,15S,17R)-3,7,15-tris(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid?
(2R,4R)-2-hydroxy-4-[(3R,5S,7R,8R,10S,13R,14S,15S,17R)-3,7,15-tris(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid has a molecular weight of 556.74 g/mol, XLogP of 4.30, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-hydroxy-4-[(3R,5S,7R,8R,10S,13R,14S,15S,17R)-3,7,15-tris(methoxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid is sourced from PubChem (CID 90464508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).