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

C20H34O3 — CID 100956673

IUPAC(4S,5R,8R,9S,10R,13S,14S,15S,17S)-4,10,13-trimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,15,17-triol
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@@H]4[C@]3(C)CCC[C@]4(C)O)[C@@H]1[C@@H](O)C[C@@H]2O
InChIInChI=1S/C20H34O3/c1-18-8-4-9-20(3,23)15(18)6-5-12-13(18)7-10-19(2)16(22)11-14(21)17(12)19/h12-17,21-23H,4-11H2,1-3H3/t12-,13+,14+,15-,16+,17-,18-,19-,20+/m1/s1
InChIKeyRYGXLVKGSKRQOC-FUVHEIODSA-N
MW322.49 g/mol
LogP3.11
Rot. Bonds

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

(4S,5R,8R,9S,10R,13S,14S,15S,17S)-4,10,13-trimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,15,17-triol (PubChem CID 100956673) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (4S,5R,8R,9S,10R,13S,14S,15S,17S)-4,10,13-trimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,15,17-triol.

Molecular Properties

Compound Name(4S,5R,8R,9S,10R,13S,14S,15S,17S)-4,10,13-trimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,15,17-triol
PubChem CID100956673
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(4S,5R,8R,9S,10R,13S,14S,15S,17S)-4,10,13-trimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,15,17-triol
SMILESC[C@]12CC[C@H]3[C@@H](CC[C@@H]4[C@]3(C)CCC[C@]4(C)O)[C@@H]1[C@@H](O)C[C@@H]2O
InChIInChI=1S/C20H34O3/c1-18-8-4-9-20(3,23)15(18)6-5-12-13(18)7-10-19(2)16(22)11-14(21)17(12)19/h12-17,21-23H,4-11H2,1-3H3/t12-,13+,14+,15-,16+,17-,18-,19-,20+/m1/s1
InChIKeyRYGXLVKGSKRQOC-FUVHEIODSA-N
XLogP3.11
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 ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3R,5S,8R,9S,10S,13S,14S,15S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,15,17-triol
CID 118725015
[(1R,1bR,3aS,7aR,7bS,9aR)-4,4,7a,9a-tetramethyl-1,1a,1b,2,3,3a,5,6,7,7b,8,9-dodecahydrocyclopropa[a]phenanthren-1-yl]methanol
CID 101242466
(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,15,17-triol
CID 21121805
(3S,8R,9S,10R,13S,14S,17S)-4-fluoro-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,6,17-triol
CID 69464288
(4R,5R,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-4,17-diol
CID 15765637
(5R,8R,9R,10S,11R,13S,14R,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-11,17-diol
CID 125028051
(1R,2S,4aS,4bR,8aS)-4b,8,8-trimethyl-2-propan-2-yl-3,4,4a,5,6,7,8a,9,10,10a-decahydro-1H-phenanthrene-1,2-diol
CID 164613753
1,5b,8,8,11a-pentamethyl-3a-[(E)-prop-1-enyl]-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 143815750
(1R,3aR,5bS,9R,11aR)-3a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-2,3,4,5,5a,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysen-9-ol
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(2R,5S,8R,9S,10S,13S,14S,15R,17S)-10,13-dimethyl-15-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,17-diol
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(8R,9S,10S,13R,14S,15S,17R)-10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-15-ol
CID 170325811
(3S,5S,8S,9S,10S,11S,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol
CID 11551321

Frequently Asked Questions

What is the IUPAC name of (4S,5R,8R,9S,10R,13S,14S,15S,17S)-4,10,13-trimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,15,17-triol?
The IUPAC name of (4S,5R,8R,9S,10R,13S,14S,15S,17S)-4,10,13-trimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,15,17-triol (CID 100956673) is (4S,5R,8R,9S,10R,13S,14S,15S,17S)-4,10,13-trimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,15,17-triol.
What is the SMILES notation for (4S,5R,8R,9S,10R,13S,14S,15S,17S)-4,10,13-trimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,15,17-triol?
The canonical SMILES for (4S,5R,8R,9S,10R,13S,14S,15S,17S)-4,10,13-trimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,15,17-triol is C[C@]12CC[C@H]3[C@@H](CC[C@@H]4[C@]3(C)CCC[C@]4(C)O)[C@@H]1[C@@H](O)C[C@@H]2O.
What is the InChIKey of (4S,5R,8R,9S,10R,13S,14S,15S,17S)-4,10,13-trimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,15,17-triol?
The InChIKey is RYGXLVKGSKRQOC-FUVHEIODSA-N. The full InChI is InChI=1S/C20H34O3/c1-18-8-4-9-20(3,23)15(18)6-5-12-13(18)7-10-19(2)16(22)11-14(21)17(12)19/h12-17,21-23H,4-11H2,1-3H3/t12-,13+,14+,15-,16+,17-,18-,19-,20+/m1/s1.
What are the key properties of (4S,5R,8R,9S,10R,13S,14S,15S,17S)-4,10,13-trimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,15,17-triol?
(4S,5R,8R,9S,10R,13S,14S,15S,17S)-4,10,13-trimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,15,17-triol has a molecular weight of 322.49 g/mol, XLogP of 3.11, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,8R,9S,10R,13S,14S,15S,17S)-4,10,13-trimethyl-1,2,3,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-4,15,17-triol is sourced from PubChem (CID 100956673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).