(3R,5R,8S,9R,10R,11R,13S,14R,17R)-17-[(1S)-1-hydroxyethyl]-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol

C22H38O4 — CID 124916537

IUPAC(3R,5R,8S,9R,10R,11R,13S,14R,17R)-17-[(1S)-1-hydroxyethyl]-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol
SMILESC[C@H](O)[C@@]1(O)CC[C@@H]2[C@@H]3CC[C@]4(C)C[C@H](O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C
InChIInChI=1S/C22H38O4/c1-13(23)22(26)10-7-16-15-6-8-19(2)11-14(24)5-9-20(19,3)18(15)17(25)12-21(16,22)4/h13-18,23-26H,5-12H2,1-4H3/t13-,14+,15-,16+,17+,18-,19+,20+,21-,22-/m0/s1
InChIKeyARRLRKWOVJPODD-OQEBFCFGSA-N
MW366.54 g/mol
LogP2.86
Rot. Bonds1

About (3R,5R,8S,9R,10R,11R,13S,14R,17R)-17-[(1S)-1-hydroxyethyl]-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol

(3R,5R,8S,9R,10R,11R,13S,14R,17R)-17-[(1S)-1-hydroxyethyl]-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol (PubChem CID 124916537) has the molecular formula C22H38O4 and a molecular weight of 366.54 g/mol. Its IUPAC name is (3R,5R,8S,9R,10R,11R,13S,14R,17R)-17-[(1S)-1-hydroxyethyl]-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol.

Molecular Properties

Compound Name(3R,5R,8S,9R,10R,11R,13S,14R,17R)-17-[(1S)-1-hydroxyethyl]-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol
PubChem CID124916537
Molecular FormulaC22H38O4
Molecular Weight366.54 g/mol
Exact Mass366.28
IUPAC Name(3R,5R,8S,9R,10R,11R,13S,14R,17R)-17-[(1S)-1-hydroxyethyl]-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol
SMILESC[C@H](O)[C@@]1(O)CC[C@@H]2[C@@H]3CC[C@]4(C)C[C@H](O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C
InChIInChI=1S/C22H38O4/c1-13(23)22(26)10-7-16-15-6-8-19(2)11-14(24)5-9-20(19,3)18(15)17(25)12-21(16,22)4/h13-18,23-26H,5-12H2,1-4H3/t13-,14+,15-,16+,17+,18-,19+,20+,21-,22-/m0/s1
InChIKeyARRLRKWOVJPODD-OQEBFCFGSA-N
XLogP2.86
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.54
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (3R,5R,8S,9R,10R,11R,13S,14R,17R)-17-[(1S)-1-hydroxyethyl]-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol with MolForge

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Related Compounds

(3R,5S,8R,9S,10R,13S,14S,17R)-17-[(1R)-1-hydroxyethyl]-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 99566264
(3S,5S,8R,9S,10R,13S,14S,17R)-17-[(1R)-1-hydroxyethyl]-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 99566382
(3R,5R,8R,9S,10R,13R,14R,17R)-17-[(1S)-1-hydroxyethyl]-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 124916826
(3R,5S)-5,10,13,17,17-pentamethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 171068696
(3R,5R,6S,8R,9S,10R,13S,14R,17R)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,6,17-triol
CID 125031856
(3S,5R,8S,9S,10S,11R,13S,14S,17R)-17-[(1R)-1,2-dihydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,11,17-triol
CID 99574811
(3S,8R,9S,10R,13S,14S,17R)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 71751760
(3S,8S,9R,10R,13S,14R,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124915002
(3R,5R,8R,9S,10S,13R,14R,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124916808
(3S,5S,8R,9S,10S,13S,14S,17R)-17-(1-hydroxyethyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 6452573
(3S,5R,10R,13S,17S)-10,13,17-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,5,17-triol
CID 171976768
[(2S)-2-hydroxy-2-[(3R,5S,8S,9R,10S,11R,13R,14R,17R)-3,11,17-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethyl] acetate
CID 125030810

Frequently Asked Questions

What is the IUPAC name of (3R,5R,8S,9R,10R,11R,13S,14R,17R)-17-[(1S)-1-hydroxyethyl]-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol?
The IUPAC name of (3R,5R,8S,9R,10R,11R,13S,14R,17R)-17-[(1S)-1-hydroxyethyl]-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol (CID 124916537) is (3R,5R,8S,9R,10R,11R,13S,14R,17R)-17-[(1S)-1-hydroxyethyl]-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol.
What is the SMILES notation for (3R,5R,8S,9R,10R,11R,13S,14R,17R)-17-[(1S)-1-hydroxyethyl]-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol?
The canonical SMILES for (3R,5R,8S,9R,10R,11R,13S,14R,17R)-17-[(1S)-1-hydroxyethyl]-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol is C[C@H](O)[C@@]1(O)CC[C@@H]2[C@@H]3CC[C@]4(C)C[C@H](O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C.
What is the InChIKey of (3R,5R,8S,9R,10R,11R,13S,14R,17R)-17-[(1S)-1-hydroxyethyl]-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol?
The InChIKey is ARRLRKWOVJPODD-OQEBFCFGSA-N. The full InChI is InChI=1S/C22H38O4/c1-13(23)22(26)10-7-16-15-6-8-19(2)11-14(24)5-9-20(19,3)18(15)17(25)12-21(16,22)4/h13-18,23-26H,5-12H2,1-4H3/t13-,14+,15-,16+,17+,18-,19+,20+,21-,22-/m0/s1.
What are the key properties of (3R,5R,8S,9R,10R,11R,13S,14R,17R)-17-[(1S)-1-hydroxyethyl]-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol?
(3R,5R,8S,9R,10R,11R,13S,14R,17R)-17-[(1S)-1-hydroxyethyl]-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol has a molecular weight of 366.54 g/mol, XLogP of 2.86, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R,8S,9R,10R,11R,13S,14R,17R)-17-[(1S)-1-hydroxyethyl]-5,10,13-trimethyl-2,3,4,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol is sourced from PubChem (CID 124916537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).