1-[[(3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1-carbonyl]amino]ethyl-trimethylazanium

C33H59N2O2+ — CID 67436834

IUPAC1-[[(3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1-carbonyl]amino]ethyl-trimethylazanium
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC(C(=O)NC(C)[N+](C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H58N2O2/c1-21(2)11-10-12-22(3)27-15-16-28-26-14-13-24-19-25(36)20-30(31(37)34-23(4)35(7,8)9)33(24,6)29(26)17-18-32(27,28)5/h13,21-23,25-30,36H,10-12,14-20H2,1-9H3/p+1/t22-,23?,25-,26+,27-,28+,29+,30?,32-,33+/m1/s1
InChIKeyFXNDCGQKHWMVNV-TXDVCKERSA-O
MW515.85 g/mol
LogP6.78
Rot. Bonds8

About 1-[[(3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1-carbonyl]amino]ethyl-trimethylazanium

1-[[(3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1-carbonyl]amino]ethyl-trimethylazanium (PubChem CID 67436834) has the molecular formula C33H59N2O2+ and a molecular weight of 515.85 g/mol. Its IUPAC name is 1-[[(3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1-carbonyl]amino]ethyl-trimethylazanium.

Molecular Properties

Compound Name1-[[(3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1-carbonyl]amino]ethyl-trimethylazanium
PubChem CID67436834
Molecular FormulaC33H59N2O2+
Molecular Weight515.85 g/mol
Exact Mass515.46
IUPAC Name1-[[(3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1-carbonyl]amino]ethyl-trimethylazanium
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC(C(=O)NC(C)[N+](C)(C)C)[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C33H58N2O2/c1-21(2)11-10-12-22(3)27-15-16-28-26-14-13-24-19-25(36)20-30(31(37)34-23(4)35(7,8)9)33(24,6)29(26)17-18-32(27,28)5/h13,21-23,25-30,36H,10-12,14-20H2,1-9H3/p+1/t22-,23?,25-,26+,27-,28+,29+,30?,32-,33+/m1/s1
InChIKeyFXNDCGQKHWMVNV-TXDVCKERSA-O
XLogP6.78
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.85
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-[[(3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1-carbonyl]amino]ethyl-trimethylazanium with MolForge

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Related Compounds

2,3-dihydroxy-1-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]propan-1-one
CID 176655250
N-[(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]formamide
CID 174945330
3-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl]propanoic acid
CID 90984288
(3S,8S,9S,10S,13R,14S,17R)-1-(2-hydroxyethenyl)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 174637554
[(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] 2-hydroxyacetate
CID 175555374
(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1-diazonium
CID 174806274
[(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] hexadecanoate
CID 57111371
[(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] docosanoate
CID 69384410
[(3R,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] dodecanoate
CID 57131322
butanedioic acid;bis((3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol)
CID 25152414
tris(butanedioic acid);(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 175963738
(3S,10R,13R,14S)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 171764280

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1-carbonyl]amino]ethyl-trimethylazanium?
The IUPAC name of 1-[[(3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1-carbonyl]amino]ethyl-trimethylazanium (CID 67436834) is 1-[[(3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1-carbonyl]amino]ethyl-trimethylazanium.
What is the SMILES notation for 1-[[(3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1-carbonyl]amino]ethyl-trimethylazanium?
The canonical SMILES for 1-[[(3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1-carbonyl]amino]ethyl-trimethylazanium is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC(C(=O)NC(C)[N+](C)(C)C)[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 1-[[(3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1-carbonyl]amino]ethyl-trimethylazanium?
The InChIKey is FXNDCGQKHWMVNV-TXDVCKERSA-O. The full InChI is InChI=1S/C33H58N2O2/c1-21(2)11-10-12-22(3)27-15-16-28-26-14-13-24-19-25(36)20-30(31(37)34-23(4)35(7,8)9)33(24,6)29(26)17-18-32(27,28)5/h13,21-23,25-30,36H,10-12,14-20H2,1-9H3/p+1/t22-,23?,25-,26+,27-,28+,29+,30?,32-,33+/m1/s1.
What are the key properties of 1-[[(3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1-carbonyl]amino]ethyl-trimethylazanium?
1-[[(3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1-carbonyl]amino]ethyl-trimethylazanium has a molecular weight of 515.85 g/mol, XLogP of 6.78, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,8S,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-1-carbonyl]amino]ethyl-trimethylazanium is sourced from PubChem (CID 67436834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).