(3S,9S,10R,13S,14S,17S)-17-[[[(2S)-2,3-dihydroxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol

C34H45NO4 — CID 6724993

IUPAC(3S,9S,10R,13S,14S,17S)-17-[[[(2S)-2,3-dihydroxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@H](O)CC1=CC=C1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CN(Cc1cccc2ccccc12)C[C@H](O)CO
InChIInChI=1S/C34H45NO4/c1-32-15-12-26(37)18-25(32)10-11-29-30(32)13-16-33(2)31(29)14-17-34(33,39)22-35(20-27(38)21-36)19-24-8-5-7-23-6-3-4-9-28(23)24/h3-11,26-27,30-31,36-39H,12-22H2,1-2H3/t26-,27-,30-,31-,32-,33-,34+/m0/s1
InChIKeyRLORHCQEOFYYSW-AECSCBDKSA-N
MW531.74 g/mol
LogP4.97
Rot. Bonds7

About (3S,9S,10R,13S,14S,17S)-17-[[[(2S)-2,3-dihydroxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol

(3S,9S,10R,13S,14S,17S)-17-[[[(2S)-2,3-dihydroxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol (PubChem CID 6724993) has the molecular formula C34H45NO4 and a molecular weight of 531.74 g/mol. Its IUPAC name is (3S,9S,10R,13S,14S,17S)-17-[[[(2S)-2,3-dihydroxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(3S,9S,10R,13S,14S,17S)-17-[[[(2S)-2,3-dihydroxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
PubChem CID6724993
Molecular FormulaC34H45NO4
Molecular Weight531.74 g/mol
Exact Mass531.33
IUPAC Name(3S,9S,10R,13S,14S,17S)-17-[[[(2S)-2,3-dihydroxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12CC[C@H](O)CC1=CC=C1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CN(Cc1cccc2ccccc12)C[C@H](O)CO
InChIInChI=1S/C34H45NO4/c1-32-15-12-26(37)18-25(32)10-11-29-30(32)13-16-33(2)31(29)14-17-34(33,39)22-35(20-27(38)21-36)19-24-8-5-7-23-6-3-4-9-28(23)24/h3-11,26-27,30-31,36-39H,12-22H2,1-2H3/t26-,27-,30-,31-,32-,33-,34+/m0/s1
InChIKeyRLORHCQEOFYYSW-AECSCBDKSA-N
XLogP4.97
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.74
LogP ≤ 54.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (3S,9S,10R,13S,14S,17S)-17-[[[(2S)-2,3-dihydroxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,9S,10R,13S,14S,17S)-17-[[[(2S)-2,3-dihydroxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (3S,9S,10R,13S,14S,17S)-17-[[[(2S)-2,3-dihydroxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol (CID 6724993) is (3S,9S,10R,13S,14S,17S)-17-[[[(2S)-2,3-dihydroxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (3S,9S,10R,13S,14S,17S)-17-[[[(2S)-2,3-dihydroxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (3S,9S,10R,13S,14S,17S)-17-[[[(2S)-2,3-dihydroxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol is C[C@]12CC[C@H](O)CC1=CC=C1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@@]2(O)CN(Cc1cccc2ccccc12)C[C@H](O)CO.
What is the InChIKey of (3S,9S,10R,13S,14S,17S)-17-[[[(2S)-2,3-dihydroxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is RLORHCQEOFYYSW-AECSCBDKSA-N. The full InChI is InChI=1S/C34H45NO4/c1-32-15-12-26(37)18-25(32)10-11-29-30(32)13-16-33(2)31(29)14-17-34(33,39)22-35(20-27(38)21-36)19-24-8-5-7-23-6-3-4-9-28(23)24/h3-11,26-27,30-31,36-39H,12-22H2,1-2H3/t26-,27-,30-,31-,32-,33-,34+/m0/s1.
What are the key properties of (3S,9S,10R,13S,14S,17S)-17-[[[(2S)-2,3-dihydroxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol?
(3S,9S,10R,13S,14S,17S)-17-[[[(2S)-2,3-dihydroxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 531.74 g/mol, XLogP of 4.97, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,9S,10R,13S,14S,17S)-17-[[[(2S)-2,3-dihydroxypropyl]-(naphthalen-1-ylmethyl)amino]methyl]-10,13-dimethyl-1,2,3,4,9,11,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 6724993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).