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

C34H56O3 — CID 160754576

IUPAC(3R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-10,13-dimethyl-3,7,12-tris(prop-2-enoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESC=CCOC1CC2C[C@H](OCC=C)CC[C@]2(C)[C@H]2C[C@H](OCC=C)[C@]3(C)[C@@H]([C@H](C)CCCC)CC[C@H]3C12
InChIInChI=1S/C34H56O3/c1-8-12-13-24(5)27-14-15-28-32-29(23-31(34(27,28)7)37-20-11-4)33(6)17-16-26(35-18-9-2)21-25(33)22-30(32)36-19-10-3/h9-11,24-32H,2-4,8,12-23H2,1,5-7H3/t24-,25?,26-,27-,28+,29+,30?,31+,32?,33+,34-/m1/s1
InChIKeyPKBOVXWBONDBGA-FWDBXMRHSA-N
MW512.82 g/mol
LogP8.40
Rot. Bonds13

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

(3R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-10,13-dimethyl-3,7,12-tris(prop-2-enoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (PubChem CID 160754576) has the molecular formula C34H56O3 and a molecular weight of 512.82 g/mol. Its IUPAC name is (3R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-10,13-dimethyl-3,7,12-tris(prop-2-enoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(3R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-10,13-dimethyl-3,7,12-tris(prop-2-enoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
PubChem CID160754576
Molecular FormulaC34H56O3
Molecular Weight512.82 g/mol
Exact Mass512.42
IUPAC Name(3R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-10,13-dimethyl-3,7,12-tris(prop-2-enoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
SMILESC=CCOC1CC2C[C@H](OCC=C)CC[C@]2(C)[C@H]2C[C@H](OCC=C)[C@]3(C)[C@@H]([C@H](C)CCCC)CC[C@H]3C12
InChIInChI=1S/C34H56O3/c1-8-12-13-24(5)27-14-15-28-32-29(23-31(34(27,28)7)37-20-11-4)33(6)17-16-26(35-18-9-2)21-25(33)22-30(32)36-19-10-3/h9-11,24-32H,2-4,8,12-23H2,1,5-7H3/t24-,25?,26-,27-,28+,29+,30?,31+,32?,33+,34-/m1/s1
InChIKeyPKBOVXWBONDBGA-FWDBXMRHSA-N
XLogP8.40
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.82
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

(3R,5R,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-10,13-dimethyl-3,12-bis(prop-2-enoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 58942801
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-17-[(2S)-hexan-2-yl]-3,10,13-trimethyl-12-prop-2-enoxy-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-7-ol
CID 58225183
(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(2-azidoethoxy)-17-[(2S)-hexan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene
CID 158704239
3-[[(3R,7R,9S,12S,14S)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-(5-octoxypentan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine
CID 155326913
3-[[(3R,7R,9S,10S,12S,14S)-7,12-bis(3-aminopropoxy)-10,13-dimethyl-17-[(2R)-5-propoxypentan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]propan-1-amine
CID 126706905
N-octyl-N-[(4R)-4-[(3R,7R,9S,12S,14S)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]prop-2-enamide
CID 130420681
N-[4-[(3R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]octan-1-amine
CID 162040280
(4R)-N-pentyl-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(3-aminopropoxy)-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-amine
CID 122643918
N-[(4R)-4-[(3R,7R,9S,12S,14S)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]tridecan-1-amine
CID 126706893
N-[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]octan-1-amine
CID 129254458
N-[4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]undecan-1-amine
CID 121460317
3-[4-[(3R,7R,9S,10S,12S,13R,14S)-3,7,12-tris(3-aminopropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentoxy]propan-1-amine
CID 166858349

Frequently Asked Questions

What is the IUPAC name of (3R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-10,13-dimethyl-3,7,12-tris(prop-2-enoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The IUPAC name of (3R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-10,13-dimethyl-3,7,12-tris(prop-2-enoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CID 160754576) is (3R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-10,13-dimethyl-3,7,12-tris(prop-2-enoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.
What is the SMILES notation for (3R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-10,13-dimethyl-3,7,12-tris(prop-2-enoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The canonical SMILES for (3R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-10,13-dimethyl-3,7,12-tris(prop-2-enoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is C=CCOC1CC2C[C@H](OCC=C)CC[C@]2(C)[C@H]2C[C@H](OCC=C)[C@]3(C)[C@@H]([C@H](C)CCCC)CC[C@H]3C12.
What is the InChIKey of (3R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-10,13-dimethyl-3,7,12-tris(prop-2-enoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
The InChIKey is PKBOVXWBONDBGA-FWDBXMRHSA-N. The full InChI is InChI=1S/C34H56O3/c1-8-12-13-24(5)27-14-15-28-32-29(23-31(34(27,28)7)37-20-11-4)33(6)17-16-26(35-18-9-2)21-25(33)22-30(32)36-19-10-3/h9-11,24-32H,2-4,8,12-23H2,1,5-7H3/t24-,25?,26-,27-,28+,29+,30?,31+,32?,33+,34-/m1/s1.
What are the key properties of (3R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-10,13-dimethyl-3,7,12-tris(prop-2-enoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene?
(3R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-10,13-dimethyl-3,7,12-tris(prop-2-enoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene has a molecular weight of 512.82 g/mol, XLogP of 8.40, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,9S,10S,12S,13R,14S,17R)-17-[(2R)-hexan-2-yl]-10,13-dimethyl-3,7,12-tris(prop-2-enoxy)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene is sourced from PubChem (CID 160754576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).