(8R,9S,13S,14S,16R,17S)-17-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

C36H46O5 — CID 70503537

IUPAC(8R,9S,13S,14S,16R,17S)-17-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol
SMILESC[C@]12CC[C@@H]3c4c(cc(O)cc4[C@]4(O)[C@H](O)C[C@H]5[C@@H]6CCc7cc(O)ccc7[C@H]6CC[C@@]54C)CC[C@H]3[C@@H]1CC[C@H]2O
InChIInChI=1S/C36H46O5/c1-34-13-11-27-26(28(34)9-10-31(34)39)7-4-20-16-22(38)17-30(33(20)27)36(41)32(40)18-29-25-6-3-19-15-21(37)5-8-23(19)24(25)12-14-35(29,36)2/h5,8,15-17,24-29,31-32,37-41H,3-4,6-7,9-14,18H2,1-2H3/t24-,25-,26-,27+,28+,29+,31-,32-,34+,35+,36+/m1/s1
InChIKeyAZVBOFAPLXYEPT-MEEXBRFJSA-N
MW558.76 g/mol
LogP6.03
Rot. Bonds1

About (8R,9S,13S,14S,16R,17S)-17-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol

(8R,9S,13S,14S,16R,17S)-17-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol (PubChem CID 70503537) has the molecular formula C36H46O5 and a molecular weight of 558.76 g/mol. Its IUPAC name is (8R,9S,13S,14S,16R,17S)-17-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol.

Molecular Properties

Compound Name(8R,9S,13S,14S,16R,17S)-17-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol
PubChem CID70503537
Molecular FormulaC36H46O5
Molecular Weight558.76 g/mol
Exact Mass558.33
IUPAC Name(8R,9S,13S,14S,16R,17S)-17-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol
SMILESC[C@]12CC[C@@H]3c4c(cc(O)cc4[C@]4(O)[C@H](O)C[C@H]5[C@@H]6CCc7cc(O)ccc7[C@H]6CC[C@@]54C)CC[C@H]3[C@@H]1CC[C@H]2O
InChIInChI=1S/C36H46O5/c1-34-13-11-27-26(28(34)9-10-31(34)39)7-4-20-16-22(38)17-30(33(20)27)36(41)32(40)18-29-25-6-3-19-15-21(37)5-8-23(19)24(25)12-14-35(29,36)2/h5,8,15-17,24-29,31-32,37-41H,3-4,6-7,9-14,18H2,1-2H3/t24-,25-,26-,27+,28+,29+,31-,32-,34+,35+,36+/m1/s1
InChIKeyAZVBOFAPLXYEPT-MEEXBRFJSA-N
XLogP6.03
TPSA101.15 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.76
LogP ≤ 56.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (8R,9S,13S,14S,16R,17S)-17-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol with MolForge

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Related Compounds

(8R,9S,13S,14R,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 54403267
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 66795326
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;hydrochloride
CID 69173401
methane;(13S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158649246
(8S,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;(8S,9S,13S,14S,16R,17R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,16,17-triol
CID 57358438
(8R,9S,13S,14R)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;sulfuric acid
CID 162333996
acetic acid;(8R,9S,13S,14S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 158530007
(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol;bis(nitric acid)
CID 87460830
(8S,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-1,3,17-triol
CID 22791077
benzoic acid;methanol;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 175107375
[(9S,14S)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]boronic acid
CID 165392437
acetic acid;benzoic acid;(8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
CID 170337830

Frequently Asked Questions

What is the IUPAC name of (8R,9S,13S,14S,16R,17S)-17-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol?
The IUPAC name of (8R,9S,13S,14S,16R,17S)-17-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol (CID 70503537) is (8R,9S,13S,14S,16R,17S)-17-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol.
What is the SMILES notation for (8R,9S,13S,14S,16R,17S)-17-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol?
The canonical SMILES for (8R,9S,13S,14S,16R,17S)-17-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol is C[C@]12CC[C@@H]3c4c(cc(O)cc4[C@]4(O)[C@H](O)C[C@H]5[C@@H]6CCc7cc(O)ccc7[C@H]6CC[C@@]54C)CC[C@H]3[C@@H]1CC[C@H]2O.
What is the InChIKey of (8R,9S,13S,14S,16R,17S)-17-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol?
The InChIKey is AZVBOFAPLXYEPT-MEEXBRFJSA-N. The full InChI is InChI=1S/C36H46O5/c1-34-13-11-27-26(28(34)9-10-31(34)39)7-4-20-16-22(38)17-30(33(20)27)36(41)32(40)18-29-25-6-3-19-15-21(37)5-8-23(19)24(25)12-14-35(29,36)2/h5,8,15-17,24-29,31-32,37-41H,3-4,6-7,9-14,18H2,1-2H3/t24-,25-,26-,27+,28+,29+,31-,32-,34+,35+,36+/m1/s1.
What are the key properties of (8R,9S,13S,14S,16R,17S)-17-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol?
(8R,9S,13S,14S,16R,17S)-17-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol has a molecular weight of 558.76 g/mol, XLogP of 6.03, 1 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9S,13S,14S,16R,17S)-17-[(8R,9S,13S,14S,17R)-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-1-yl]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,16,17-triol is sourced from PubChem (CID 70503537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).