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

C27H41NO3 — CID 67680370

IUPAC(3S,5S,7R,8S,9S,10S,13R,14S,17R)-17-[4-(dimethylamino)phenyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7,14-triol
SMILESCN(C)c1ccc([C@H]2CC[C@]3(O)[C@@H]4[C@H](O)C[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIInChI=1S/C27H41NO3/c1-25-12-9-20(29)15-18(25)16-23(30)24-22(25)10-13-26(2)21(11-14-27(24,26)31)17-5-7-19(8-6-17)28(3)4/h5-8,18,20-24,29-31H,9-16H2,1-4H3/t18-,20-,21+,22-,23+,24-,25-,26+,27-/m0/s1
InChIKeyYMKCMUPHCVJDGK-ZCZMDKGTSA-N
MW427.63 g/mol
LogP4.33
Rot. Bonds2

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

(3S,5S,7R,8S,9S,10S,13R,14S,17R)-17-[4-(dimethylamino)phenyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7,14-triol (PubChem CID 67680370) has the molecular formula C27H41NO3 and a molecular weight of 427.63 g/mol. Its IUPAC name is (3S,5S,7R,8S,9S,10S,13R,14S,17R)-17-[4-(dimethylamino)phenyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7,14-triol.

Molecular Properties

Compound Name(3S,5S,7R,8S,9S,10S,13R,14S,17R)-17-[4-(dimethylamino)phenyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7,14-triol
PubChem CID67680370
Molecular FormulaC27H41NO3
Molecular Weight427.63 g/mol
Exact Mass427.31
IUPAC Name(3S,5S,7R,8S,9S,10S,13R,14S,17R)-17-[4-(dimethylamino)phenyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7,14-triol
SMILESCN(C)c1ccc([C@H]2CC[C@]3(O)[C@@H]4[C@H](O)C[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1
InChIInChI=1S/C27H41NO3/c1-25-12-9-20(29)15-18(25)16-23(30)24-22(25)10-13-26(2)21(11-14-27(24,26)31)17-5-7-19(8-6-17)28(3)4/h5-8,18,20-24,29-31H,9-16H2,1-4H3/t18-,20-,21+,22-,23+,24-,25-,26+,27-/m0/s1
InChIKeyYMKCMUPHCVJDGK-ZCZMDKGTSA-N
XLogP4.33
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.63
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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

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Related Compounds

3-(3,7,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl)-2H-furan-5-one
CID 608594
5-[(3S,5S,9S,10S,13R,14S,16R,17R)-3,7,14,16-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 18293344
5-[(3S,5S,7S,8S,9S,10S,13R,14S,15S,17R)-3,7,14,15-tetrahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 102398211
5-[(3S,5R,8R,9S,10S,13R,14S,17R)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one;phosphoric acid
CID 121454533
(3S,5R,10S,13R,14S,17S)-10,13-dimethyl-17-(3H-pyrrol-5-yl)-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,14-diol
CID 157478076
5-(14,18-dihydroxy-7,11-dimethyl-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadecan-6-yl)pyran-2-one
CID 73028865
(3S,5R,8R,9S,10S,13R,14S,17R)-17-(furan-3-yl)-14-methoxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ol
CID 70043619
5-[(3S,5R,8R,9S,10S,11R,13R,14R,17R)-3,11,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
CID 99567433
3-[(3S,10S,13R,14S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 5315154
4-[(3S,5R,10S,13R,14S,17S)-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
CID 58572350
(3S,5S,7S,8R,9S,10S,13S,14S,17R)-17-ethynyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,7,17-triol
CID 87752246
(3S,10S,13S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,7,17-triol
CID 24893786

Frequently Asked Questions

What is the IUPAC name of (3S,5S,7R,8S,9S,10S,13R,14S,17R)-17-[4-(dimethylamino)phenyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7,14-triol?
The IUPAC name of (3S,5S,7R,8S,9S,10S,13R,14S,17R)-17-[4-(dimethylamino)phenyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7,14-triol (CID 67680370) is (3S,5S,7R,8S,9S,10S,13R,14S,17R)-17-[4-(dimethylamino)phenyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7,14-triol.
What is the SMILES notation for (3S,5S,7R,8S,9S,10S,13R,14S,17R)-17-[4-(dimethylamino)phenyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7,14-triol?
The canonical SMILES for (3S,5S,7R,8S,9S,10S,13R,14S,17R)-17-[4-(dimethylamino)phenyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7,14-triol is CN(C)c1ccc([C@H]2CC[C@]3(O)[C@@H]4[C@H](O)C[C@@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)cc1.
What is the InChIKey of (3S,5S,7R,8S,9S,10S,13R,14S,17R)-17-[4-(dimethylamino)phenyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7,14-triol?
The InChIKey is YMKCMUPHCVJDGK-ZCZMDKGTSA-N. The full InChI is InChI=1S/C27H41NO3/c1-25-12-9-20(29)15-18(25)16-23(30)24-22(25)10-13-26(2)21(11-14-27(24,26)31)17-5-7-19(8-6-17)28(3)4/h5-8,18,20-24,29-31H,9-16H2,1-4H3/t18-,20-,21+,22-,23+,24-,25-,26+,27-/m0/s1.
What are the key properties of (3S,5S,7R,8S,9S,10S,13R,14S,17R)-17-[4-(dimethylamino)phenyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7,14-triol?
(3S,5S,7R,8S,9S,10S,13R,14S,17R)-17-[4-(dimethylamino)phenyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7,14-triol has a molecular weight of 427.63 g/mol, XLogP of 4.33, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,7R,8S,9S,10S,13R,14S,17R)-17-[4-(dimethylamino)phenyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,7,14-triol is sourced from PubChem (CID 67680370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).