(3S,6'Z,11bR)-6,8,11b-trihydroxy-4-methoxy-10-methyl-6'-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]spiro[1,2-dihydrobenzo[a]phenalene-3,3'-piperazine]-2',5',7-trione

C36H33N3O7 — CID 156583063

IUPAC(3S,6'Z,11bR)-6,8,11b-trihydroxy-4-methoxy-10-methyl-6'-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]spiro[1,2-dihydrobenzo[a]phenalene-3,3'-piperazine]-2',5',7-trione
SMILESC=CC(C)(C)c1[nH]c2ccccc2c1/C=C1\NC(=O)[C@@]2(CC[C@@]3(O)c4cc(C)cc(O)c4C(=O)c4c(O)cc(OC)c2c43)NC1=O
InChIInChI=1S/C36H33N3O7/c1-6-34(3,4)31-19(18-9-7-8-10-21(18)37-31)15-22-32(43)39-35(33(44)38-22)11-12-36(45)20-13-17(2)14-23(40)26(20)30(42)27-24(41)16-25(46-5)28(35)29(27)36/h6-10,13-16,37,40-41,45H,1,11-12H2,2-5H3,(H,38,44)(H,39,43)/b22-15-/t35-,36+/m0/s1
InChIKeyQJNGRMBNUUTRKF-OOVNXVSCSA-N
MW619.67 g/mol
LogP4.42
Rot. Bonds4

About (3S,6'Z,11bR)-6,8,11b-trihydroxy-4-methoxy-10-methyl-6'-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]spiro[1,2-dihydrobenzo[a]phenalene-3,3'-piperazine]-2',5',7-trione

(3S,6'Z,11bR)-6,8,11b-trihydroxy-4-methoxy-10-methyl-6'-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]spiro[1,2-dihydrobenzo[a]phenalene-3,3'-piperazine]-2',5',7-trione (PubChem CID 156583063) has the molecular formula C36H33N3O7 and a molecular weight of 619.67 g/mol. Its IUPAC name is (3S,6'Z,11bR)-6,8,11b-trihydroxy-4-methoxy-10-methyl-6'-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]spiro[1,2-dihydrobenzo[a]phenalene-3,3'-piperazine]-2',5',7-trione.

Molecular Properties

Compound Name(3S,6'Z,11bR)-6,8,11b-trihydroxy-4-methoxy-10-methyl-6'-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]spiro[1,2-dihydrobenzo[a]phenalene-3,3'-piperazine]-2',5',7-trione
PubChem CID156583063
Molecular FormulaC36H33N3O7
Molecular Weight619.67 g/mol
Exact Mass619.23
IUPAC Name(3S,6'Z,11bR)-6,8,11b-trihydroxy-4-methoxy-10-methyl-6'-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]spiro[1,2-dihydrobenzo[a]phenalene-3,3'-piperazine]-2',5',7-trione
SMILESC=CC(C)(C)c1[nH]c2ccccc2c1/C=C1\NC(=O)[C@@]2(CC[C@@]3(O)c4cc(C)cc(O)c4C(=O)c4c(O)cc(OC)c2c43)NC1=O
InChIInChI=1S/C36H33N3O7/c1-6-34(3,4)31-19(18-9-7-8-10-21(18)37-31)15-22-32(43)39-35(33(44)38-22)11-12-36(45)20-13-17(2)14-23(40)26(20)30(42)27-24(41)16-25(46-5)28(35)29(27)36/h6-10,13-16,37,40-41,45H,1,11-12H2,2-5H3,(H,38,44)(H,39,43)/b22-15-/t35-,36+/m0/s1
InChIKeyQJNGRMBNUUTRKF-OOVNXVSCSA-N
XLogP4.42
TPSA160.98 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.67
LogP ≤ 54.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,6'Z,11bR)-6,8,11b-trihydroxy-4-methoxy-10-methyl-6'-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]spiro[1,2-dihydrobenzo[a]phenalene-3,3'-piperazine]-2',5',7-trione?
The IUPAC name of (3S,6'Z,11bR)-6,8,11b-trihydroxy-4-methoxy-10-methyl-6'-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]spiro[1,2-dihydrobenzo[a]phenalene-3,3'-piperazine]-2',5',7-trione (CID 156583063) is (3S,6'Z,11bR)-6,8,11b-trihydroxy-4-methoxy-10-methyl-6'-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]spiro[1,2-dihydrobenzo[a]phenalene-3,3'-piperazine]-2',5',7-trione.
What is the SMILES notation for (3S,6'Z,11bR)-6,8,11b-trihydroxy-4-methoxy-10-methyl-6'-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]spiro[1,2-dihydrobenzo[a]phenalene-3,3'-piperazine]-2',5',7-trione?
The canonical SMILES for (3S,6'Z,11bR)-6,8,11b-trihydroxy-4-methoxy-10-methyl-6'-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]spiro[1,2-dihydrobenzo[a]phenalene-3,3'-piperazine]-2',5',7-trione is C=CC(C)(C)c1[nH]c2ccccc2c1/C=C1\NC(=O)[C@@]2(CC[C@@]3(O)c4cc(C)cc(O)c4C(=O)c4c(O)cc(OC)c2c43)NC1=O.
What is the InChIKey of (3S,6'Z,11bR)-6,8,11b-trihydroxy-4-methoxy-10-methyl-6'-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]spiro[1,2-dihydrobenzo[a]phenalene-3,3'-piperazine]-2',5',7-trione?
The InChIKey is QJNGRMBNUUTRKF-OOVNXVSCSA-N. The full InChI is InChI=1S/C36H33N3O7/c1-6-34(3,4)31-19(18-9-7-8-10-21(18)37-31)15-22-32(43)39-35(33(44)38-22)11-12-36(45)20-13-17(2)14-23(40)26(20)30(42)27-24(41)16-25(46-5)28(35)29(27)36/h6-10,13-16,37,40-41,45H,1,11-12H2,2-5H3,(H,38,44)(H,39,43)/b22-15-/t35-,36+/m0/s1.
What are the key properties of (3S,6'Z,11bR)-6,8,11b-trihydroxy-4-methoxy-10-methyl-6'-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]spiro[1,2-dihydrobenzo[a]phenalene-3,3'-piperazine]-2',5',7-trione?
(3S,6'Z,11bR)-6,8,11b-trihydroxy-4-methoxy-10-methyl-6'-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]spiro[1,2-dihydrobenzo[a]phenalene-3,3'-piperazine]-2',5',7-trione has a molecular weight of 619.67 g/mol, XLogP of 4.42, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6'Z,11bR)-6,8,11b-trihydroxy-4-methoxy-10-methyl-6'-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]spiro[1,2-dihydrobenzo[a]phenalene-3,3'-piperazine]-2',5',7-trione is sourced from PubChem (CID 156583063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).