(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

C32H59NO5 — CID 70635816

IUPAC(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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@](O)(C(N)(CCO)CCO)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H59NO5/c1-21(2)7-6-8-22(3)25-9-10-26-24-20-32(38,30(33,15-17-34)16-18-35)31(37)19-23(36)11-14-29(31,5)27(24)12-13-28(25,26)4/h21-27,34-38H,6-20,33H2,1-5H3/t22-,23+,24+,25-,26+,27+,28-,29-,31-,32+/m1/s1
InChIKeyFLOFSDRPLDMHFV-QDLXZPHTSA-N
MW537.83 g/mol
LogP4.39
Rot. Bonds10

About (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

(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 (PubChem CID 70635816) has the molecular formula C32H59NO5 and a molecular weight of 537.83 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70635816
Molecular FormulaC32H59NO5
Molecular Weight537.83 g/mol
Exact Mass537.44
IUPAC Name(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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@](O)(C(N)(CCO)CCO)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C32H59NO5/c1-21(2)7-6-8-22(3)25-9-10-26-24-20-32(38,30(33,15-17-34)16-18-35)31(37)19-23(36)11-14-29(31,5)27(24)12-13-28(25,26)4/h21-27,34-38H,6-20,33H2,1-5H3/t22-,23+,24+,25-,26+,27+,28-,29-,31-,32+/m1/s1
InChIKeyFLOFSDRPLDMHFV-QDLXZPHTSA-N
XLogP4.39
TPSA127.17 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.83
LogP ≤ 54.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

(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
(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
(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
(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,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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@](O)(C(N)(CCO)CCO)[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-(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?
The InChIKey is FLOFSDRPLDMHFV-QDLXZPHTSA-N. The full InChI is InChI=1S/C32H59NO5/c1-21(2)7-6-8-22(3)25-9-10-26-24-20-32(38,30(33,15-17-34)16-18-35)31(37)19-23(36)11-14-29(31,5)27(24)12-13-28(25,26)4/h21-27,34-38H,6-20,33H2,1-5H3/t22-,23+,24+,25-,26+,27+,28-,29-,31-,32+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 537.83 g/mol, XLogP of 4.39, 10 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-(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 is sourced from PubChem (CID 70635816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).