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

C27H46N2O3 — CID 126968916

IUPAC(2S,3S,5S,8R,9R,10S,13S,14R,16S,17R)-10,13-dimethyl-2-morpholin-4-yl-16-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12C[C@H](N3CCOCC3)[C@@H](O)C[C@@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H]1C[C@H](N1CCCC1)[C@@H]2O
InChIInChI=1S/C27H46N2O3/c1-26-8-7-20-19(21(26)16-22(25(26)31)28-9-3-4-10-28)6-5-18-15-24(30)23(17-27(18,20)2)29-11-13-32-14-12-29/h18-25,30-31H,3-17H2,1-2H3/t18-,19+,20+,21+,22-,23-,24-,25-,26-,27-/m0/s1
InChIKeyYKHDYPFPUAWBIW-USIDMUMXSA-N
MW446.68 g/mol
LogP3.14
Rot. Bonds2

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

(2S,3S,5S,8R,9R,10S,13S,14R,16S,17R)-10,13-dimethyl-2-morpholin-4-yl-16-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 126968916) has the molecular formula C27H46N2O3 and a molecular weight of 446.68 g/mol. Its IUPAC name is (2S,3S,5S,8R,9R,10S,13S,14R,16S,17R)-10,13-dimethyl-2-morpholin-4-yl-16-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

Compound Name(2S,3S,5S,8R,9R,10S,13S,14R,16S,17R)-10,13-dimethyl-2-morpholin-4-yl-16-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
PubChem CID126968916
Molecular FormulaC27H46N2O3
Molecular Weight446.68 g/mol
Exact Mass446.35
IUPAC Name(2S,3S,5S,8R,9R,10S,13S,14R,16S,17R)-10,13-dimethyl-2-morpholin-4-yl-16-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
SMILESC[C@]12C[C@H](N3CCOCC3)[C@@H](O)C[C@@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H]1C[C@H](N1CCCC1)[C@@H]2O
InChIInChI=1S/C27H46N2O3/c1-26-8-7-20-19(21(26)16-22(25(26)31)28-9-3-4-10-28)6-5-18-15-24(30)23(17-27(18,20)2)29-11-13-32-14-12-29/h18-25,30-31H,3-17H2,1-2H3/t18-,19+,20+,21+,22-,23-,24-,25-,26-,27-/m0/s1
InChIKeyYKHDYPFPUAWBIW-USIDMUMXSA-N
XLogP3.14
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.68
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S,3S,10S,13S,16S,17R)-10,13-dimethyl-2-morpholin-4-yl-16-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 56604932
10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 20525615
(10S,13S)-10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 146156992
(13S,16R)-10,13-dimethyl-2-morpholin-4-yl-16-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 143427802
(3R,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-16-morpholin-4-yl-3-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 71506476
(2S,3R,5S,8S,9R,10S,13S,14R,16S,17S)-10,13-dimethyl-2,16-bis(4-methylpiperazin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 124900333
(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-2-amino-10,13-dimethyl-16-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol;hydrochloride
CID 67897503
(3R,5S,8R,9S,10S,13S,14S,16S,17R)-10,13-dimethyl-16-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol
CID 70522873
(10S,13S)-10,13-dimethyl-2-morpholin-4-yl-16-(1-prop-2-enylpyrrolidin-1-ium-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol bromide
CID 171035860
1-[(2S,3S,5S,8R,9S,10S,13S,14S,16S,17R)-3,17-dihydroxy-10,13-dimethyl-16-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]piperidin-4-one;3-oxobutanoic acid
CID 131719770
(2S,3S,5S,8R,9S,10S,13S,14S,16S,17S)-10,13-dimethyl-16-(1-methylpiperidin-1-ium-1-yl)-2-piperidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol bromide
CID 70422543
(2S,3S,5S,8S,9S,10S,13R,14S,16S)-10,13-dimethyl-2,16-di(piperidin-1-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 70523445

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S,8R,9R,10S,13S,14R,16S,17R)-10,13-dimethyl-2-morpholin-4-yl-16-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The IUPAC name of (2S,3S,5S,8R,9R,10S,13S,14R,16S,17R)-10,13-dimethyl-2-morpholin-4-yl-16-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol (CID 126968916) is (2S,3S,5S,8R,9R,10S,13S,14R,16S,17R)-10,13-dimethyl-2-morpholin-4-yl-16-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol.
What is the SMILES notation for (2S,3S,5S,8R,9R,10S,13S,14R,16S,17R)-10,13-dimethyl-2-morpholin-4-yl-16-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The canonical SMILES for (2S,3S,5S,8R,9R,10S,13S,14R,16S,17R)-10,13-dimethyl-2-morpholin-4-yl-16-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is C[C@]12C[C@H](N3CCOCC3)[C@@H](O)C[C@@H]1CC[C@@H]1[C@H]2CC[C@@]2(C)[C@@H]1C[C@H](N1CCCC1)[C@@H]2O.
What is the InChIKey of (2S,3S,5S,8R,9R,10S,13S,14R,16S,17R)-10,13-dimethyl-2-morpholin-4-yl-16-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
The InChIKey is YKHDYPFPUAWBIW-USIDMUMXSA-N. The full InChI is InChI=1S/C27H46N2O3/c1-26-8-7-20-19(21(26)16-22(25(26)31)28-9-3-4-10-28)6-5-18-15-24(30)23(17-27(18,20)2)29-11-13-32-14-12-29/h18-25,30-31H,3-17H2,1-2H3/t18-,19+,20+,21+,22-,23-,24-,25-,26-,27-/m0/s1.
What are the key properties of (2S,3S,5S,8R,9R,10S,13S,14R,16S,17R)-10,13-dimethyl-2-morpholin-4-yl-16-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol?
(2S,3S,5S,8R,9R,10S,13S,14R,16S,17R)-10,13-dimethyl-2-morpholin-4-yl-16-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 446.68 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S,8R,9R,10S,13S,14R,16S,17R)-10,13-dimethyl-2-morpholin-4-yl-16-pyrrolidin-1-yl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 126968916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).