(3S,7R,8R,9S,10R,13S,14S)-7-ethyl-10,13,16-trimethyl-17-piperazin-1-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

C26H42N2O — CID 67226154

IUPAC(3S,7R,8R,9S,10R,13S,14S)-7-ethyl-10,13,16-trimethyl-17-piperazin-1-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC[C@H]1C=C2C[C@@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(N4CCNCC4)=C(C)C[C@H]3[C@H]12
InChIInChI=1S/C26H42N2O/c1-5-18-15-19-16-20(29)6-8-25(19,3)21-7-9-26(4)22(23(18)21)14-17(2)24(26)28-12-10-27-11-13-28/h15,18,20-23,27,29H,5-14,16H2,1-4H3/t18-,20-,21-,22-,23+,25-,26-/m0/s1
InChIKeyHJMXTFUIFXRYPP-SOPGZXPBSA-N
MW398.64 g/mol
LogP4.74
Rot. Bonds2

About (3S,7R,8R,9S,10R,13S,14S)-7-ethyl-10,13,16-trimethyl-17-piperazin-1-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,7R,8R,9S,10R,13S,14S)-7-ethyl-10,13,16-trimethyl-17-piperazin-1-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 67226154) has the molecular formula C26H42N2O and a molecular weight of 398.64 g/mol. Its IUPAC name is (3S,7R,8R,9S,10R,13S,14S)-7-ethyl-10,13,16-trimethyl-17-piperazin-1-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

Compound Name(3S,7R,8R,9S,10R,13S,14S)-7-ethyl-10,13,16-trimethyl-17-piperazin-1-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
PubChem CID67226154
Molecular FormulaC26H42N2O
Molecular Weight398.64 g/mol
Exact Mass398.33
IUPAC Name(3S,7R,8R,9S,10R,13S,14S)-7-ethyl-10,13,16-trimethyl-17-piperazin-1-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
SMILESCC[C@H]1C=C2C[C@@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(N4CCNCC4)=C(C)C[C@H]3[C@H]12
InChIInChI=1S/C26H42N2O/c1-5-18-15-19-16-20(29)6-8-25(19,3)21-7-9-26(4)22(23(18)21)14-17(2)24(26)28-12-10-27-11-13-28/h15,18,20-23,27,29H,5-14,16H2,1-4H3/t18-,20-,21-,22-,23+,25-,26-/m0/s1
InChIKeyHJMXTFUIFXRYPP-SOPGZXPBSA-N
XLogP4.74
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.64
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3S,7R,8R,9S,10R,13S,14S)-7-ethyl-10,13,16-trimethyl-17-piperazin-1-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7R,8R,9S,10R,13S,14S)-7-ethyl-10,13,16-trimethyl-17-piperazin-1-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The IUPAC name of (3S,7R,8R,9S,10R,13S,14S)-7-ethyl-10,13,16-trimethyl-17-piperazin-1-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 67226154) is (3S,7R,8R,9S,10R,13S,14S)-7-ethyl-10,13,16-trimethyl-17-piperazin-1-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol.
What is the SMILES notation for (3S,7R,8R,9S,10R,13S,14S)-7-ethyl-10,13,16-trimethyl-17-piperazin-1-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The canonical SMILES for (3S,7R,8R,9S,10R,13S,14S)-7-ethyl-10,13,16-trimethyl-17-piperazin-1-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is CC[C@H]1C=C2C[C@@H](O)CC[C@]2(C)[C@H]2CC[C@]3(C)C(N4CCNCC4)=C(C)C[C@H]3[C@H]12.
What is the InChIKey of (3S,7R,8R,9S,10R,13S,14S)-7-ethyl-10,13,16-trimethyl-17-piperazin-1-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
The InChIKey is HJMXTFUIFXRYPP-SOPGZXPBSA-N. The full InChI is InChI=1S/C26H42N2O/c1-5-18-15-19-16-20(29)6-8-25(19,3)21-7-9-26(4)22(23(18)21)14-17(2)24(26)28-12-10-27-11-13-28/h15,18,20-23,27,29H,5-14,16H2,1-4H3/t18-,20-,21-,22-,23+,25-,26-/m0/s1.
What are the key properties of (3S,7R,8R,9S,10R,13S,14S)-7-ethyl-10,13,16-trimethyl-17-piperazin-1-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol?
(3S,7R,8R,9S,10R,13S,14S)-7-ethyl-10,13,16-trimethyl-17-piperazin-1-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 398.64 g/mol, XLogP of 4.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R,8R,9S,10R,13S,14S)-7-ethyl-10,13,16-trimethyl-17-piperazin-1-yl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 67226154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).