(8S,9S,10R,13S,14S,17S)-17-[2-[4-[4,6-bis(diethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

C38H57N5O2 — CID 57155057

IUPAC(8S,9S,10R,13S,14S,17S)-17-[2-[4-[4,6-bis(diethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCCN(CC)c1cc(N(CC)CC)nc(N2CCN(CC(=O)[C@H]3CC[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5CC[C@]34C)CC2)c1
InChIInChI=1S/C38H57N5O2/c1-7-41(8-2)28-24-35(42(9-3)10-4)39-36(25-28)43-21-19-40(20-22-43)26-34(45)33-14-13-31-30-12-11-27-23-29(44)15-17-37(27,5)32(30)16-18-38(31,33)6/h15,17,23-25,30-33H,7-14,16,18-22,26H2,1-6H3/t30-,31-,32-,33+,37-,38-/m0/s1
InChIKeyQTPVQDZKEJOBDT-CQAAYFSLSA-N
MW615.91 g/mol
LogP6.39
Rot. Bonds10

About (8S,9S,10R,13S,14S,17S)-17-[2-[4-[4,6-bis(diethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one

(8S,9S,10R,13S,14S,17S)-17-[2-[4-[4,6-bis(diethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 57155057) has the molecular formula C38H57N5O2 and a molecular weight of 615.91 g/mol. Its IUPAC name is (8S,9S,10R,13S,14S,17S)-17-[2-[4-[4,6-bis(diethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

Compound Name(8S,9S,10R,13S,14S,17S)-17-[2-[4-[4,6-bis(diethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
PubChem CID57155057
Molecular FormulaC38H57N5O2
Molecular Weight615.91 g/mol
Exact Mass615.45
IUPAC Name(8S,9S,10R,13S,14S,17S)-17-[2-[4-[4,6-bis(diethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one
SMILESCCN(CC)c1cc(N(CC)CC)nc(N2CCN(CC(=O)[C@H]3CC[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5CC[C@]34C)CC2)c1
InChIInChI=1S/C38H57N5O2/c1-7-41(8-2)28-24-35(42(9-3)10-4)39-36(25-28)43-21-19-40(20-22-43)26-34(45)33-14-13-31-30-12-11-27-23-29(44)15-17-37(27,5)32(30)16-18-38(31,33)6/h15,17,23-25,30-33H,7-14,16,18-22,26H2,1-6H3/t30-,31-,32-,33+,37-,38-/m0/s1
InChIKeyQTPVQDZKEJOBDT-CQAAYFSLSA-N
XLogP6.39
TPSA59.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.91
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (8S,9S,10R,13S,14S,17S)-17-[2-[4-[4,6-bis(diethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8S,9S,10R,13S,14S,17S)-17-[2-[4-[4,6-bis(diethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The IUPAC name of (8S,9S,10R,13S,14S,17S)-17-[2-[4-[4,6-bis(diethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one (CID 57155057) is (8S,9S,10R,13S,14S,17S)-17-[2-[4-[4,6-bis(diethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one.
What is the SMILES notation for (8S,9S,10R,13S,14S,17S)-17-[2-[4-[4,6-bis(diethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The canonical SMILES for (8S,9S,10R,13S,14S,17S)-17-[2-[4-[4,6-bis(diethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is CCN(CC)c1cc(N(CC)CC)nc(N2CCN(CC(=O)[C@H]3CC[C@H]4[C@@H]5CCC6=CC(=O)C=C[C@]6(C)[C@H]5CC[C@]34C)CC2)c1.
What is the InChIKey of (8S,9S,10R,13S,14S,17S)-17-[2-[4-[4,6-bis(diethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
The InChIKey is QTPVQDZKEJOBDT-CQAAYFSLSA-N. The full InChI is InChI=1S/C38H57N5O2/c1-7-41(8-2)28-24-35(42(9-3)10-4)39-36(25-28)43-21-19-40(20-22-43)26-34(45)33-14-13-31-30-12-11-27-23-29(44)15-17-37(27,5)32(30)16-18-38(31,33)6/h15,17,23-25,30-33H,7-14,16,18-22,26H2,1-6H3/t30-,31-,32-,33+,37-,38-/m0/s1.
What are the key properties of (8S,9S,10R,13S,14S,17S)-17-[2-[4-[4,6-bis(diethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one?
(8S,9S,10R,13S,14S,17S)-17-[2-[4-[4,6-bis(diethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 615.91 g/mol, XLogP of 6.39, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9S,10R,13S,14S,17S)-17-[2-[4-[4,6-bis(diethylamino)-2-pyridinyl]piperazin-1-yl]acetyl]-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 57155057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).