(3S,5R,8R,9S,10S,13S,14S,17R)-3-(2,3-diaminopropoxy)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-14,17-diol

C26H42N2O4 — CID 67720878

IUPAC(3S,5R,8R,9S,10S,13S,14S,17R)-3-(2,3-diaminopropoxy)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
SMILESC[C@]12CC[C@H](OCC(N)CN)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@](O)(c3ccoc3)CC[C@]12O
InChIInChI=1S/C26H42N2O4/c1-23-8-5-20(32-16-19(28)14-27)13-17(23)3-4-22-21(23)6-9-24(2)25(29,10-11-26(22,24)30)18-7-12-31-15-18/h7,12,15,17,19-22,29-30H,3-6,8-11,13-14,16,27-28H2,1-2H3/t17-,19?,20+,21+,22-,23+,24-,25-,26+/m1/s1
InChIKeyWEYBCKSZUGKTON-LFPMGPMQSA-N
MW446.63 g/mol
LogP3.30
Rot. Bonds5

About (3S,5R,8R,9S,10S,13S,14S,17R)-3-(2,3-diaminopropoxy)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-14,17-diol

(3S,5R,8R,9S,10S,13S,14S,17R)-3-(2,3-diaminopropoxy)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-14,17-diol (PubChem CID 67720878) has the molecular formula C26H42N2O4 and a molecular weight of 446.63 g/mol. Its IUPAC name is (3S,5R,8R,9S,10S,13S,14S,17R)-3-(2,3-diaminopropoxy)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-14,17-diol.

Molecular Properties

Compound Name(3S,5R,8R,9S,10S,13S,14S,17R)-3-(2,3-diaminopropoxy)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
PubChem CID67720878
Molecular FormulaC26H42N2O4
Molecular Weight446.63 g/mol
Exact Mass446.31
IUPAC Name(3S,5R,8R,9S,10S,13S,14S,17R)-3-(2,3-diaminopropoxy)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
SMILESC[C@]12CC[C@H](OCC(N)CN)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@](O)(c3ccoc3)CC[C@]12O
InChIInChI=1S/C26H42N2O4/c1-23-8-5-20(32-16-19(28)14-27)13-17(23)3-4-22-21(23)6-9-24(2)25(29,10-11-26(22,24)30)18-7-12-31-15-18/h7,12,15,17,19-22,29-30H,3-6,8-11,13-14,16,27-28H2,1-2H3/t17-,19?,20+,21+,22-,23+,24-,25-,26+/m1/s1
InChIKeyWEYBCKSZUGKTON-LFPMGPMQSA-N
XLogP3.30
TPSA114.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.63
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

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Related Compounds

(8R,9R,10S,13S,14R)-3-(2,2-diethoxyethoxy)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
CID 70072966
(3S,5R,8R,9S,10S,13S,14S,17S)-3-(3-aminopropoxy)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
CID 22868533
(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-3-(2-hydroxyethoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
CID 25133713
2-[2-[[(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-14,17-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]ethyl]guanidine
CID 25130668
(8R,9R,10S,13S,14R)-17-(furan-3-yl)-10,13-dimethyl-3-(2-pyrrolidin-1-ylethoxy)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
CID 70073799
(3R,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
CID 70076373
(3S,8R,9S,10R,13S,14S,17S)-3-(2,3-diaminopropoxy)-17-(furan-3-yl)-10,13-dimethyl-2,3,6,7,8,9,11,12,15,16-decahydro-1H-cyclopenta[a]phenanthrene-14,17-diol
CID 67639800
(3S,5R,8R,9S,10S,13S,14S,17S)-17-(furan-3-yl)-3,17-bis(3-hydroxypropoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-14-ol
CID 70076439
(3S,5R,8R,9S,10S,13S,14S,17S)-17-(4-hydroxyphenyl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
CID 67680429
(3S,5S,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(1,2-oxazol-4-yl)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
CID 67639540
(8R,9R,10S,13R,14R)-17-(furan-3-yl)-10,13-dimethyl-3-prop-2-enoxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-14-ol
CID 70046049
(3S,5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-17-(4-methylphenyl)-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,14,17-triol
CID 67680331

Frequently Asked Questions

What is the IUPAC name of (3S,5R,8R,9S,10S,13S,14S,17R)-3-(2,3-diaminopropoxy)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-14,17-diol?
The IUPAC name of (3S,5R,8R,9S,10S,13S,14S,17R)-3-(2,3-diaminopropoxy)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-14,17-diol (CID 67720878) is (3S,5R,8R,9S,10S,13S,14S,17R)-3-(2,3-diaminopropoxy)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-14,17-diol.
What is the SMILES notation for (3S,5R,8R,9S,10S,13S,14S,17R)-3-(2,3-diaminopropoxy)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-14,17-diol?
The canonical SMILES for (3S,5R,8R,9S,10S,13S,14S,17R)-3-(2,3-diaminopropoxy)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-14,17-diol is C[C@]12CC[C@H](OCC(N)CN)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@](O)(c3ccoc3)CC[C@]12O.
What is the InChIKey of (3S,5R,8R,9S,10S,13S,14S,17R)-3-(2,3-diaminopropoxy)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-14,17-diol?
The InChIKey is WEYBCKSZUGKTON-LFPMGPMQSA-N. The full InChI is InChI=1S/C26H42N2O4/c1-23-8-5-20(32-16-19(28)14-27)13-17(23)3-4-22-21(23)6-9-24(2)25(29,10-11-26(22,24)30)18-7-12-31-15-18/h7,12,15,17,19-22,29-30H,3-6,8-11,13-14,16,27-28H2,1-2H3/t17-,19?,20+,21+,22-,23+,24-,25-,26+/m1/s1.
What are the key properties of (3S,5R,8R,9S,10S,13S,14S,17R)-3-(2,3-diaminopropoxy)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-14,17-diol?
(3S,5R,8R,9S,10S,13S,14S,17R)-3-(2,3-diaminopropoxy)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-14,17-diol has a molecular weight of 446.63 g/mol, XLogP of 3.30, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,8R,9S,10S,13S,14S,17R)-3-(2,3-diaminopropoxy)-17-(furan-3-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-14,17-diol is sourced from PubChem (CID 67720878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).