(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[[2-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C27H39NO3 — CID 169312347

IUPAC(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[[2-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@H](Oc1cccnc1CO)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H39NO3/c1-17(31-25-5-4-14-28-24(25)16-29)21-8-9-22-20-7-6-18-15-19(30)10-12-26(18,2)23(20)11-13-27(21,22)3/h4-6,14,17,19-23,29-30H,7-13,15-16H2,1-3H3/t17-,19-,20-,21+,22-,23-,26-,27+/m0/s1
InChIKeySDRJSDLAMUBCLU-GSXUXVAXSA-N
MW425.61 g/mol
LogP5.28
Rot. Bonds4

About (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[[2-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[[2-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 169312347) has the molecular formula C27H39NO3 and a molecular weight of 425.61 g/mol. Its IUPAC name is (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[[2-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[[2-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID169312347
Molecular FormulaC27H39NO3
Molecular Weight425.61 g/mol
Exact Mass425.29
IUPAC Name(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[[2-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESC[C@H](Oc1cccnc1CO)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C27H39NO3/c1-17(31-25-5-4-14-28-24(25)16-29)21-8-9-22-20-7-6-18-15-19(30)10-12-26(18,2)23(20)11-13-27(21,22)3/h4-6,14,17,19-23,29-30H,7-13,15-16H2,1-3H3/t17-,19-,20-,21+,22-,23-,26-,27+/m0/s1
InChIKeySDRJSDLAMUBCLU-GSXUXVAXSA-N
XLogP5.28
TPSA62.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.61
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[[2-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[[2-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[[2-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 169312347) is (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[[2-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[[2-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[[2-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is C[C@H](Oc1cccnc1CO)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[[2-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is SDRJSDLAMUBCLU-GSXUXVAXSA-N. The full InChI is InChI=1S/C27H39NO3/c1-17(31-25-5-4-14-28-24(25)16-29)21-8-9-22-20-7-6-18-15-19(30)10-12-26(18,2)23(20)11-13-27(21,22)3/h4-6,14,17,19-23,29-30H,7-13,15-16H2,1-3H3/t17-,19-,20-,21+,22-,23-,26-,27+/m0/s1.
What are the key properties of (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[[2-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[[2-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 425.61 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-[[2-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 169312347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).