(13aS)-6,7-dimethoxy-3-phenylmethoxy-9,12,13,13a-tetrahydrophenanthro[9,10-f]indolizine-11,14-dione

C29H25NO5 — CID 51050303

IUPAC(13aS)-6,7-dimethoxy-3-phenylmethoxy-9,12,13,13a-tetrahydrophenanthro[9,10-f]indolizine-11,14-dione
SMILESCOc1cc2c3c(c4ccc(OCc5ccccc5)cc4c2cc1OC)C(=O)[C@@H]1CCC(=O)N1C3
InChIInChI=1S/C29H25NO5/c1-33-25-13-21-20-12-18(35-16-17-6-4-3-5-7-17)8-9-19(20)28-23(22(21)14-26(25)34-2)15-30-24(29(28)32)10-11-27(30)31/h3-9,12-14,24H,10-11,15-16H2,1-2H3/t24-/m0/s1
InChIKeyXMZFTZZCTNLNBW-DEOSSOPVSA-N
MW467.52 g/mol
LogP5.28
Rot. Bonds5

About (13aS)-6,7-dimethoxy-3-phenylmethoxy-9,12,13,13a-tetrahydrophenanthro[9,10-f]indolizine-11,14-dione

(13aS)-6,7-dimethoxy-3-phenylmethoxy-9,12,13,13a-tetrahydrophenanthro[9,10-f]indolizine-11,14-dione (PubChem CID 51050303) has the molecular formula C29H25NO5 and a molecular weight of 467.52 g/mol. Its IUPAC name is (13aS)-6,7-dimethoxy-3-phenylmethoxy-9,12,13,13a-tetrahydrophenanthro[9,10-f]indolizine-11,14-dione.

Molecular Properties

Compound Name(13aS)-6,7-dimethoxy-3-phenylmethoxy-9,12,13,13a-tetrahydrophenanthro[9,10-f]indolizine-11,14-dione
PubChem CID51050303
Molecular FormulaC29H25NO5
Molecular Weight467.52 g/mol
Exact Mass467.17
IUPAC Name(13aS)-6,7-dimethoxy-3-phenylmethoxy-9,12,13,13a-tetrahydrophenanthro[9,10-f]indolizine-11,14-dione
SMILESCOc1cc2c3c(c4ccc(OCc5ccccc5)cc4c2cc1OC)C(=O)[C@@H]1CCC(=O)N1C3
InChIInChI=1S/C29H25NO5/c1-33-25-13-21-20-12-18(35-16-17-6-4-3-5-7-17)8-9-19(20)28-23(22(21)14-26(25)34-2)15-30-24(29(28)32)10-11-27(30)31/h3-9,12-14,24H,10-11,15-16H2,1-2H3/t24-/m0/s1
InChIKeyXMZFTZZCTNLNBW-DEOSSOPVSA-N
XLogP5.28
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.52
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 72720517
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CID 135025053
(4bS,5S,9bS,10S)-2,3,7,8-tetramethoxy-5,10-bis(4-phenylmethoxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene
CID 102036173
7-methoxy-8-(2-methoxy-7-phenylmethoxynaphthalen-1-yl)naphthalen-2-ol
CID 15626894
1-ethyl-2-methoxy-4-phenylmethoxybenzene
CID 130330824
3-(5-methoxy-3-oxo-6-phenylmethoxy-1H-isoindol-2-yl)piperidine-2,6-dione
CID 167342515
(13aS)-6-(hydroxymethyl)-7-methoxy-3-methyl-12,13,13a,14-tetrahydro-9H-phenanthro[9,10-f]indolizin-11-one
CID 89085736
CID 123516675
CID 123516675
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(4-phenylmethoxyphenyl)methanone
CID 27515102
(8S)-6-[(Z)-(2-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 40911214
(13aS,14R)-N-benzyl-3,6,7-trimethoxy-9,11,12,13,13a,14-hexahydrophenanthro[9,10-f]indolizin-14-amine
CID 46908712
13-phenylmethoxy-6-propyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
CID 130238466

Frequently Asked Questions

What is the IUPAC name of (13aS)-6,7-dimethoxy-3-phenylmethoxy-9,12,13,13a-tetrahydrophenanthro[9,10-f]indolizine-11,14-dione?
The IUPAC name of (13aS)-6,7-dimethoxy-3-phenylmethoxy-9,12,13,13a-tetrahydrophenanthro[9,10-f]indolizine-11,14-dione (CID 51050303) is (13aS)-6,7-dimethoxy-3-phenylmethoxy-9,12,13,13a-tetrahydrophenanthro[9,10-f]indolizine-11,14-dione.
What is the SMILES notation for (13aS)-6,7-dimethoxy-3-phenylmethoxy-9,12,13,13a-tetrahydrophenanthro[9,10-f]indolizine-11,14-dione?
The canonical SMILES for (13aS)-6,7-dimethoxy-3-phenylmethoxy-9,12,13,13a-tetrahydrophenanthro[9,10-f]indolizine-11,14-dione is COc1cc2c3c(c4ccc(OCc5ccccc5)cc4c2cc1OC)C(=O)[C@@H]1CCC(=O)N1C3.
What is the InChIKey of (13aS)-6,7-dimethoxy-3-phenylmethoxy-9,12,13,13a-tetrahydrophenanthro[9,10-f]indolizine-11,14-dione?
The InChIKey is XMZFTZZCTNLNBW-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H25NO5/c1-33-25-13-21-20-12-18(35-16-17-6-4-3-5-7-17)8-9-19(20)28-23(22(21)14-26(25)34-2)15-30-24(29(28)32)10-11-27(30)31/h3-9,12-14,24H,10-11,15-16H2,1-2H3/t24-/m0/s1.
What are the key properties of (13aS)-6,7-dimethoxy-3-phenylmethoxy-9,12,13,13a-tetrahydrophenanthro[9,10-f]indolizine-11,14-dione?
(13aS)-6,7-dimethoxy-3-phenylmethoxy-9,12,13,13a-tetrahydrophenanthro[9,10-f]indolizine-11,14-dione has a molecular weight of 467.52 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13aS)-6,7-dimethoxy-3-phenylmethoxy-9,12,13,13a-tetrahydrophenanthro[9,10-f]indolizine-11,14-dione is sourced from PubChem (CID 51050303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).