1-piperazin-1-yl-3-[(3S,4S,5R,8R,9R,10R,13S,14R,15R)-4,9,10-trimethyl-13-(piperazine-1-carbonyl)-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propan-1-one

C38H62N4O2 — CID 162534133

IUPAC1-piperazin-1-yl-3-[(3S,4S,5R,8R,9R,10R,13S,14R,15R)-4,9,10-trimethyl-13-(piperazine-1-carbonyl)-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propan-1-one
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)N3CCNCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CCC(=O)N5CCNCC5)[C@H](C(=C)C)CC[C@]43C)[C@@H]12
InChIInChI=1S/C38H62N4O2/c1-26(2)28-10-15-38(34(44)42-24-20-40-21-25-42)17-16-36(6)30(33(28)38)8-9-31-35(5,29(27(3)4)11-14-37(31,36)7)13-12-32(43)41-22-18-39-19-23-41/h28-31,33,39-40H,1,3,8-25H2,2,4-7H3/t28-,29-,30+,31+,33+,35-,36+,37+,38-/m0/s1
InChIKeyMMVIPRVJOGVUKL-UPLSIKJLSA-N
MW606.94 g/mol
LogP6.04
Rot. Bonds6

About 1-piperazin-1-yl-3-[(3S,4S,5R,8R,9R,10R,13S,14R,15R)-4,9,10-trimethyl-13-(piperazine-1-carbonyl)-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propan-1-one

1-piperazin-1-yl-3-[(3S,4S,5R,8R,9R,10R,13S,14R,15R)-4,9,10-trimethyl-13-(piperazine-1-carbonyl)-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propan-1-one (PubChem CID 162534133) has the molecular formula C38H62N4O2 and a molecular weight of 606.94 g/mol. Its IUPAC name is 1-piperazin-1-yl-3-[(3S,4S,5R,8R,9R,10R,13S,14R,15R)-4,9,10-trimethyl-13-(piperazine-1-carbonyl)-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propan-1-one.

Molecular Properties

Compound Name1-piperazin-1-yl-3-[(3S,4S,5R,8R,9R,10R,13S,14R,15R)-4,9,10-trimethyl-13-(piperazine-1-carbonyl)-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propan-1-one
PubChem CID162534133
Molecular FormulaC38H62N4O2
Molecular Weight606.94 g/mol
Exact Mass606.49
IUPAC Name1-piperazin-1-yl-3-[(3S,4S,5R,8R,9R,10R,13S,14R,15R)-4,9,10-trimethyl-13-(piperazine-1-carbonyl)-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propan-1-one
SMILESC=C(C)[C@@H]1CC[C@]2(C(=O)N3CCNCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CCC(=O)N5CCNCC5)[C@H](C(=C)C)CC[C@]43C)[C@@H]12
InChIInChI=1S/C38H62N4O2/c1-26(2)28-10-15-38(34(44)42-24-20-40-21-25-42)17-16-36(6)30(33(28)38)8-9-31-35(5,29(27(3)4)11-14-37(31,36)7)13-12-32(43)41-22-18-39-19-23-41/h28-31,33,39-40H,1,3,8-25H2,2,4-7H3/t28-,29-,30+,31+,33+,35-,36+,37+,38-/m0/s1
InChIKeyMMVIPRVJOGVUKL-UPLSIKJLSA-N
XLogP6.04
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.94
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-piperazin-1-yl-3-[(3S,4S,5R,8R,9R,10R,13S,14R,15R)-4,9,10-trimethyl-13-(piperazine-1-carbonyl)-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propan-1-one?
The IUPAC name of 1-piperazin-1-yl-3-[(3S,4S,5R,8R,9R,10R,13S,14R,15R)-4,9,10-trimethyl-13-(piperazine-1-carbonyl)-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propan-1-one (CID 162534133) is 1-piperazin-1-yl-3-[(3S,4S,5R,8R,9R,10R,13S,14R,15R)-4,9,10-trimethyl-13-(piperazine-1-carbonyl)-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propan-1-one.
What is the SMILES notation for 1-piperazin-1-yl-3-[(3S,4S,5R,8R,9R,10R,13S,14R,15R)-4,9,10-trimethyl-13-(piperazine-1-carbonyl)-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propan-1-one?
The canonical SMILES for 1-piperazin-1-yl-3-[(3S,4S,5R,8R,9R,10R,13S,14R,15R)-4,9,10-trimethyl-13-(piperazine-1-carbonyl)-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propan-1-one is C=C(C)[C@@H]1CC[C@]2(C(=O)N3CCNCC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@](C)(CCC(=O)N5CCNCC5)[C@H](C(=C)C)CC[C@]43C)[C@@H]12.
What is the InChIKey of 1-piperazin-1-yl-3-[(3S,4S,5R,8R,9R,10R,13S,14R,15R)-4,9,10-trimethyl-13-(piperazine-1-carbonyl)-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propan-1-one?
The InChIKey is MMVIPRVJOGVUKL-UPLSIKJLSA-N. The full InChI is InChI=1S/C38H62N4O2/c1-26(2)28-10-15-38(34(44)42-24-20-40-21-25-42)17-16-36(6)30(33(28)38)8-9-31-35(5,29(27(3)4)11-14-37(31,36)7)13-12-32(43)41-22-18-39-19-23-41/h28-31,33,39-40H,1,3,8-25H2,2,4-7H3/t28-,29-,30+,31+,33+,35-,36+,37+,38-/m0/s1.
What are the key properties of 1-piperazin-1-yl-3-[(3S,4S,5R,8R,9R,10R,13S,14R,15R)-4,9,10-trimethyl-13-(piperazine-1-carbonyl)-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propan-1-one?
1-piperazin-1-yl-3-[(3S,4S,5R,8R,9R,10R,13S,14R,15R)-4,9,10-trimethyl-13-(piperazine-1-carbonyl)-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propan-1-one has a molecular weight of 606.94 g/mol, XLogP of 6.04, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperazin-1-yl-3-[(3S,4S,5R,8R,9R,10R,13S,14R,15R)-4,9,10-trimethyl-13-(piperazine-1-carbonyl)-3,15-bis(prop-1-en-2-yl)-2,3,5,6,7,8,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-4-yl]propan-1-one is sourced from PubChem (CID 162534133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).