(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

C30H55NO3 — CID 70636104

IUPAC(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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@](O)(CN(C)C)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H55NO3/c1-20(2)9-8-10-21(3)24-11-12-25-23-18-29(33,19-31(6)7)30(34)17-22(32)13-16-28(30,5)26(23)14-15-27(24,25)4/h20-26,32-34H,8-19H2,1-7H3/t21-,22+,23+,24-,25+,26+,27-,28-,29-,30-/m1/s1
InChIKeyIYFXOKXFVCESMR-PPGGLUJXSA-N
MW477.77 g/mol
LogP5.49
Rot. Bonds7

About (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

(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 (PubChem CID 70636104) has the molecular formula C30H55NO3 and a molecular weight of 477.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70636104
Molecular FormulaC30H55NO3
Molecular Weight477.77 g/mol
Exact Mass477.42
IUPAC Name(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
SMILESCC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@](O)(CN(C)C)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C30H55NO3/c1-20(2)9-8-10-21(3)24-11-12-25-23-18-29(33,19-31(6)7)30(34)17-22(32)13-16-28(30,5)26(23)14-15-27(24,25)4/h20-26,32-34H,8-19H2,1-7H3/t21-,22+,23+,24-,25+,26+,27-,28-,29-,30-/m1/s1
InChIKeyIYFXOKXFVCESMR-PPGGLUJXSA-N
XLogP5.49
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.77
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

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,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-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,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
(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,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,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-(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,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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@](O)(CN(C)C)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (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?
The InChIKey is IYFXOKXFVCESMR-PPGGLUJXSA-N. The full InChI is InChI=1S/C30H55NO3/c1-20(2)9-8-10-21(3)24-11-12-25-23-18-29(33,19-31(6)7)30(34)17-22(32)13-16-28(30,5)26(23)14-15-27(24,25)4/h20-26,32-34H,8-19H2,1-7H3/t21-,22+,23+,24-,25+,26+,27-,28-,29-,30-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 477.77 g/mol, XLogP of 5.49, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70636104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).