(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one

C45H58N2O7 — CID 155566299

IUPAC(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one
SMILESCOc1cc(/C=C/C(=O)N2CCN(C(=O)[C@]3(C)CC[C@]4(C)CC[C@]5(C)C6=CC=C7C(=CC(=O)C(O)=C7C)[C@]6(C)CC[C@@]5(C)[C@@H]4C3)CC2)cc(OC)c1OC
InChIInChI=1S/C45H58N2O7/c1-28-30-11-12-35-43(4,31(30)26-32(48)38(28)50)17-19-45(6)36-27-42(3,15-14-41(36,2)16-18-44(35,45)5)40(51)47-22-20-46(21-23-47)37(49)13-10-29-24-33(52-7)39(54-9)34(25-29)53-8/h10-13,24-26,36,50H,14-23,27H2,1-9H3/b13-10+/t36-,41-,42-,43+,44-,45+/m1/s1
InChIKeyNZEGTFPJLWGWRE-ZHECRIPSSA-N
MW738.97 g/mol
LogP8.02
Rot. Bonds6

About (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one

(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one (PubChem CID 155566299) has the molecular formula C45H58N2O7 and a molecular weight of 738.97 g/mol. Its IUPAC name is (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one.

Molecular Properties

Compound Name(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one
PubChem CID155566299
Molecular FormulaC45H58N2O7
Molecular Weight738.97 g/mol
Exact Mass738.42
IUPAC Name(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one
SMILESCOc1cc(/C=C/C(=O)N2CCN(C(=O)[C@]3(C)CC[C@]4(C)CC[C@]5(C)C6=CC=C7C(=CC(=O)C(O)=C7C)[C@]6(C)CC[C@@]5(C)[C@@H]4C3)CC2)cc(OC)c1OC
InChIInChI=1S/C45H58N2O7/c1-28-30-11-12-35-43(4,31(30)26-32(48)38(28)50)17-19-45(6)36-27-42(3,15-14-41(36,2)16-18-44(35,45)5)40(51)47-22-20-46(21-23-47)37(49)13-10-29-24-33(52-7)39(54-9)34(25-29)53-8/h10-13,24-26,36,50H,14-23,27H2,1-9H3/b13-10+/t36-,41-,42-,43+,44-,45+/m1/s1
InChIKeyNZEGTFPJLWGWRE-ZHECRIPSSA-N
XLogP8.02
TPSA105.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.97
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one?
The IUPAC name of (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one (CID 155566299) is (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one.
What is the SMILES notation for (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one?
The canonical SMILES for (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one is COc1cc(/C=C/C(=O)N2CCN(C(=O)[C@]3(C)CC[C@]4(C)CC[C@]5(C)C6=CC=C7C(=CC(=O)C(O)=C7C)[C@]6(C)CC[C@@]5(C)[C@@H]4C3)CC2)cc(OC)c1OC.
What is the InChIKey of (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one?
The InChIKey is NZEGTFPJLWGWRE-ZHECRIPSSA-N. The full InChI is InChI=1S/C45H58N2O7/c1-28-30-11-12-35-43(4,31(30)26-32(48)38(28)50)17-19-45(6)36-27-42(3,15-14-41(36,2)16-18-44(35,45)5)40(51)47-22-20-46(21-23-47)37(49)13-10-29-24-33(52-7)39(54-9)34(25-29)53-8/h10-13,24-26,36,50H,14-23,27H2,1-9H3/b13-10+/t36-,41-,42-,43+,44-,45+/m1/s1.
What are the key properties of (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one?
(6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one has a molecular weight of 738.97 g/mol, XLogP of 8.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,6bS,8aS,11R,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-11-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazine-1-carbonyl]-7,8,9,10,12,12a,13,14-octahydropicen-2-one is sourced from PubChem (CID 155566299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).