(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

C20H34O3 — CID 171976768

IUPAC(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
SMILESC[C@]1(O)CCC2C3CC[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C20H34O3/c1-17-9-6-16-14(15(17)7-10-19(17,3)22)5-11-20(23)12-13(21)4-8-18(16,20)2/h13-16,21-23H,4-12H2,1-3H3/t13-,14?,15?,16?,17-,18+,19-,20+/m0/s1
InChIKeyNMPCDLGWXQMXHE-COPZHDOKSA-N
MW322.49 g/mol
LogP3.26
Rot. Bonds

About (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

(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 (PubChem CID 171976768) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171976768
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(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
SMILESC[C@]1(O)CCC2C3CC[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C
InChIInChI=1S/C20H34O3/c1-17-9-6-16-14(15(17)7-10-19(17,3)22)5-11-20(23)12-13(21)4-8-18(16,20)2/h13-16,21-23H,4-12H2,1-3H3/t13-,14?,15?,16?,17-,18+,19-,20+/m0/s1
InChIKeyNMPCDLGWXQMXHE-COPZHDOKSA-N
XLogP3.26
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(8S,9R,10R,13S,14S)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,17-triol
CID 57056342
(3S,5R,8S,9S,10R,13R,14S)-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthrene-3,5-diol
CID 12020354
(3R,5S,8R,9R,10S,13S,14S,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 11875889
(3S,5S,17R)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 6429851
(3R,5S,8S,9R,10S,13S,14R,17S)-10,13,17-trimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol
CID 124833755
(8R,9R,10R,13S,14R)-15,16-diethyl-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,5,17-triol
CID 57010963
(1R,2R,3S,6S,7R,8S,11S,12R,15S,17S)-7-(3-hydroxypropyl)-8,12-dimethylpentacyclo[9.8.0.02,8.03,6.012,17]nonadecane-7,15,17-triol
CID 70375488
(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
(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
(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,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
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]1(O)CCC2C3CC[C@@]4(O)C[C@@H](O)CC[C@]4(C)C3CC[C@@]21C.
What is the InChIKey of (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?
The InChIKey is NMPCDLGWXQMXHE-COPZHDOKSA-N. The full InChI is InChI=1S/C20H34O3/c1-17-9-6-16-14(15(17)7-10-19(17,3)22)5-11-20(23)12-13(21)4-8-18(16,20)2/h13-16,21-23H,4-12H2,1-3H3/t13-,14?,15?,16?,17-,18+,19-,20+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 322.49 g/mol, XLogP of 3.26, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171976768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).