(3R,6R,7S,10R,13S)-17-(hydroxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol

C20H34O5 — CID 167134880

IUPAC(3R,6R,7S,10R,13S)-17-(hydroxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol
SMILESC[C@]12CCC3C(C(O)[C@H](O)C4C[C@H](O)CC[C@]34C)C1CCC2OCO
InChIInChI=1S/C20H34O5/c1-19-7-5-11(22)9-14(19)17(23)18(24)16-12-3-4-15(25-10-21)20(12,2)8-6-13(16)19/h11-18,21-24H,3-10H2,1-2H3/t11-,12?,13?,14?,15?,16?,17-,18?,19-,20+/m1/s1
InChIKeyBZZCBLLPZFXXQC-MIWYOHTMSA-N
MW354.49 g/mol
LogP1.67
Rot. Bonds2

About (3R,6R,7S,10R,13S)-17-(hydroxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol

(3R,6R,7S,10R,13S)-17-(hydroxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol (PubChem CID 167134880) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is (3R,6R,7S,10R,13S)-17-(hydroxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol.

Molecular Properties

Compound Name(3R,6R,7S,10R,13S)-17-(hydroxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol
PubChem CID167134880
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name(3R,6R,7S,10R,13S)-17-(hydroxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol
SMILESC[C@]12CCC3C(C(O)[C@H](O)C4C[C@H](O)CC[C@]34C)C1CCC2OCO
InChIInChI=1S/C20H34O5/c1-19-7-5-11(22)9-14(19)17(23)18(24)16-12-3-4-15(25-10-21)20(12,2)8-6-13(16)19/h11-18,21-24H,3-10H2,1-2H3/t11-,12?,13?,14?,15?,16?,17-,18?,19-,20+/m1/s1
InChIKeyBZZCBLLPZFXXQC-MIWYOHTMSA-N
XLogP1.67
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,6R,7S,10R,13S)-17-(hydroxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol with MolForge

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Related Compounds

(3R,6R,10R,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7,17-tetrol
CID 161393007
(3S,5S,6R,7R,8R,9S,10R,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,6,7-triol
CID 130227125
(3S,5S,6R,7R,8R,9S,10R,13S,14S)-3,6,7-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 11782257
(3R)-3-[(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]butanoic acid
CID 118701766
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
(3R,5R,6S,7R,8S,9S,10R,13R,14S,17R)-17-[(2R)-6,7-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol
CID 5284201
(3R,6S,7R,10R,13R)-10,13-dimethyl-17-(6-methylhept-5-en-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol
CID 163071212
(4R)-4-[(3R,5R,6S,7S,8S,9S,10R,13R,14S)-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]pentanoic acid
CID 53477700
4-[(3R,7S,10R,13R)-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]pentanamide
CID 143549537
(4R)-4-[(3R,5R,6R,7S,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 20849047
(3R,5S,8R,9S,10S,13S,14S,17S)-17-(2-hydroxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 15407917
(E,4R)-4-[(3R,5R,6S,7S,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]pent-2-enoic acid
CID 11475266

Frequently Asked Questions

What is the IUPAC name of (3R,6R,7S,10R,13S)-17-(hydroxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol?
The IUPAC name of (3R,6R,7S,10R,13S)-17-(hydroxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol (CID 167134880) is (3R,6R,7S,10R,13S)-17-(hydroxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol.
What is the SMILES notation for (3R,6R,7S,10R,13S)-17-(hydroxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol?
The canonical SMILES for (3R,6R,7S,10R,13S)-17-(hydroxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol is C[C@]12CCC3C(C(O)[C@H](O)C4C[C@H](O)CC[C@]34C)C1CCC2OCO.
What is the InChIKey of (3R,6R,7S,10R,13S)-17-(hydroxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol?
The InChIKey is BZZCBLLPZFXXQC-MIWYOHTMSA-N. The full InChI is InChI=1S/C20H34O5/c1-19-7-5-11(22)9-14(19)17(23)18(24)16-12-3-4-15(25-10-21)20(12,2)8-6-13(16)19/h11-18,21-24H,3-10H2,1-2H3/t11-,12?,13?,14?,15?,16?,17-,18?,19-,20+/m1/s1.
What are the key properties of (3R,6R,7S,10R,13S)-17-(hydroxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol?
(3R,6R,7S,10R,13S)-17-(hydroxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol has a molecular weight of 354.49 g/mol, XLogP of 1.67, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,7S,10R,13S)-17-(hydroxymethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,7-triol is sourced from PubChem (CID 167134880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).