(3S,5R,6S,8S,9S,10R,13R,14S,17R)-6-(6-amino-1,11-dihydroxyundecan-6-yl)-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-3,5,6-triol

C38H71NO5 — CID 70635491

IUPAC(3S,5R,6S,8S,9S,10R,13R,14S,17R)-6-(6-amino-1,11-dihydroxyundecan-6-yl)-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-3,5,6-triol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@](O)(C(N)(CCCCCO)CCCCCO)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C38H71NO5/c1-27(2)13-12-14-28(3)31-15-16-32-30-26-38(44,36(39,19-8-6-10-23-40)20-9-7-11-24-41)37(43)25-29(42)17-22-35(37,5)33(30)18-21-34(31,32)4/h27-33,40-44H,6-26,39H2,1-5H3/t28-,29+,30+,31-,32+,33+,34-,35-,37-,38+/m1/s1
InChIKeyGAYSDVMOHHYJAA-CYEVMZARSA-N
MW621.99 g/mol
LogP6.73
Rot. Bonds16

About (3S,5R,6S,8S,9S,10R,13R,14S,17R)-6-(6-amino-1,11-dihydroxyundecan-6-yl)-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-3,5,6-triol

(3S,5R,6S,8S,9S,10R,13R,14S,17R)-6-(6-amino-1,11-dihydroxyundecan-6-yl)-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-3,5,6-triol (PubChem CID 70635491) has the molecular formula C38H71NO5 and a molecular weight of 621.99 g/mol. Its IUPAC name is (3S,5R,6S,8S,9S,10R,13R,14S,17R)-6-(6-amino-1,11-dihydroxyundecan-6-yl)-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-3,5,6-triol.

Molecular Properties

Compound Name(3S,5R,6S,8S,9S,10R,13R,14S,17R)-6-(6-amino-1,11-dihydroxyundecan-6-yl)-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-3,5,6-triol
PubChem CID70635491
Molecular FormulaC38H71NO5
Molecular Weight621.99 g/mol
Exact Mass621.53
IUPAC Name(3S,5R,6S,8S,9S,10R,13R,14S,17R)-6-(6-amino-1,11-dihydroxyundecan-6-yl)-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-3,5,6-triol
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@](O)(C(N)(CCCCCO)CCCCCO)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C38H71NO5/c1-27(2)13-12-14-28(3)31-15-16-32-30-26-38(44,36(39,19-8-6-10-23-40)20-9-7-11-24-41)37(43)25-29(42)17-22-35(37,5)33(30)18-21-34(31,32)4/h27-33,40-44H,6-26,39H2,1-5H3/t28-,29+,30+,31-,32+,33+,34-,35-,37-,38+/m1/s1
InChIKeyGAYSDVMOHHYJAA-CYEVMZARSA-N
XLogP6.73
TPSA127.17 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500621.99
LogP ≤ 56.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,5R,6S,8S,9S,10R,13R,14S,17R)-6-(6-amino-1,11-dihydroxyundecan-6-yl)-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-3,5,6-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,5R,6S,8S,9S,10R,13R,14S,17R)-6-(3-amino-1,5-dihydroxypentan-3-yl)-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-3,5,6-triol
CID 70635816
(3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-[(dimethylamino)methyl]-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-3,5,6-triol
CID 70636104
trimethyl-[[(3S,5R,6S,8S,9S,10R,13R,14S,17R)-3,5,6-trihydroxy-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-6-yl]methyl]azanium bromide
CID 70635355
(3S,10R,13R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 129270470
(3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-fluoro-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 15053841
(5R,10R,13R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 51055751
(3S,6R,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 54516033
(3S,5R,6S,8R,9R,10R,13R,14R,17R)-10,13-dimethyl-17-[(2S)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 11888185
(3S,5R,6R,8S,10R,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,6-triol
CID 2752860
(3S,5R,6R,8S,9S,10R,13R,14S,17R)-6-(77Br)bromo-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 162480762
(1R,2R,5S,7R,9S,11R,12S,15S,16R)-2,16-dimethyl-15-[(2S)-6-methylheptan-2-yl]-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 11887712
(1S,2R,5S,7R,9S,11S,12S,15R,16R)-2,16-dimethyl-15-(6-methylheptan-2-yl)-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadecan-5-ol
CID 13247303

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6S,8S,9S,10R,13R,14S,17R)-6-(6-amino-1,11-dihydroxyundecan-6-yl)-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-3,5,6-triol?
The IUPAC name of (3S,5R,6S,8S,9S,10R,13R,14S,17R)-6-(6-amino-1,11-dihydroxyundecan-6-yl)-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-3,5,6-triol (CID 70635491) is (3S,5R,6S,8S,9S,10R,13R,14S,17R)-6-(6-amino-1,11-dihydroxyundecan-6-yl)-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-3,5,6-triol.
What is the SMILES notation for (3S,5R,6S,8S,9S,10R,13R,14S,17R)-6-(6-amino-1,11-dihydroxyundecan-6-yl)-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-3,5,6-triol?
The canonical SMILES for (3S,5R,6S,8S,9S,10R,13R,14S,17R)-6-(6-amino-1,11-dihydroxyundecan-6-yl)-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-3,5,6-triol is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@](O)(C(N)(CCCCCO)CCCCCO)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,5R,6S,8S,9S,10R,13R,14S,17R)-6-(6-amino-1,11-dihydroxyundecan-6-yl)-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-3,5,6-triol?
The InChIKey is GAYSDVMOHHYJAA-CYEVMZARSA-N. The full InChI is InChI=1S/C38H71NO5/c1-27(2)13-12-14-28(3)31-15-16-32-30-26-38(44,36(39,19-8-6-10-23-40)20-9-7-11-24-41)37(43)25-29(42)17-22-35(37,5)33(30)18-21-34(31,32)4/h27-33,40-44H,6-26,39H2,1-5H3/t28-,29+,30+,31-,32+,33+,34-,35-,37-,38+/m1/s1.
What are the key properties of (3S,5R,6S,8S,9S,10R,13R,14S,17R)-6-(6-amino-1,11-dihydroxyundecan-6-yl)-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-3,5,6-triol?
(3S,5R,6S,8S,9S,10R,13R,14S,17R)-6-(6-amino-1,11-dihydroxyundecan-6-yl)-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-3,5,6-triol has a molecular weight of 621.99 g/mol, XLogP of 6.73, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6S,8S,9S,10R,13R,14S,17R)-6-(6-amino-1,11-dihydroxyundecan-6-yl)-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-3,5,6-triol is sourced from PubChem (CID 70635491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).