1,6,8-trihydroxy-3,10-dimethyl-6,12-di(propan-2-yl)-12,13-dihydronaphtho[1,2-b]phenanthren-5-one

C30H32O4 — CID 10321835

IUPAC1,6,8-trihydroxy-3,10-dimethyl-6,12-di(propan-2-yl)-12,13-dihydronaphtho[1,2-b]phenanthren-5-one
SMILESCc1cc(O)c2c(c1)C(=O)C(O)(C(C)C)c1cc3c(cc1-2)CC(C(C)C)c1cc(C)cc(O)c1-3
InChIInChI=1S/C30H32O4/c1-14(2)19-11-18-12-22-24(13-20(18)27-21(19)7-16(5)9-25(27)31)30(34,15(3)4)29(33)23-8-17(6)10-26(32)28(22)23/h7-10,12-15,19,31-32,34H,11H2,1-6H3
InChIKeyONXOMXVQNMEKRS-UHFFFAOYSA-N
MW456.58 g/mol
LogP6.38
Rot. Bonds2

About 1,6,8-trihydroxy-3,10-dimethyl-6,12-di(propan-2-yl)-12,13-dihydronaphtho[1,2-b]phenanthren-5-one

1,6,8-trihydroxy-3,10-dimethyl-6,12-di(propan-2-yl)-12,13-dihydronaphtho[1,2-b]phenanthren-5-one (PubChem CID 10321835) has the molecular formula C30H32O4 and a molecular weight of 456.58 g/mol. Its IUPAC name is 1,6,8-trihydroxy-3,10-dimethyl-6,12-di(propan-2-yl)-12,13-dihydronaphtho[1,2-b]phenanthren-5-one.

Molecular Properties

Compound Name1,6,8-trihydroxy-3,10-dimethyl-6,12-di(propan-2-yl)-12,13-dihydronaphtho[1,2-b]phenanthren-5-one
PubChem CID10321835
Molecular FormulaC30H32O4
Molecular Weight456.58 g/mol
Exact Mass456.23
IUPAC Name1,6,8-trihydroxy-3,10-dimethyl-6,12-di(propan-2-yl)-12,13-dihydronaphtho[1,2-b]phenanthren-5-one
SMILESCc1cc(O)c2c(c1)C(=O)C(O)(C(C)C)c1cc3c(cc1-2)CC(C(C)C)c1cc(C)cc(O)c1-3
InChIInChI=1S/C30H32O4/c1-14(2)19-11-18-12-22-24(13-20(18)27-21(19)7-16(5)9-25(27)31)30(34,15(3)4)29(33)23-8-17(6)10-26(32)28(22)23/h7-10,12-15,19,31-32,34H,11H2,1-6H3
InChIKeyONXOMXVQNMEKRS-UHFFFAOYSA-N
XLogP6.38
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1,8-dihydroxy-3,10-dimethyl-12-propan-2-yl-12,13-dihydronaphtho[1,2-b]phenanthrene-5,6-dione
CID 11338894
(4S,4aS,9aR)-4a,9a-dichloro-8-hydroxy-4-methoxy-6-methyl-3,4-dihydro-1H-anthracene-2,9,10-trione
CID 100994921
6,8-dimethyl-3-propan-2-yl-3,4-dihydro-1H-quinolin-2-one
CID 82113959
2,3,8,10-tetrahydroxy-6-methyl-2,3,4,4a,9a,10-hexahydro-1H-anthracen-9-one
CID 78108747
(1R,2S,13R,14S,15S,16R,17S,28S)-8,10,14,23,25,28-hexahydroxy-6,21-dimethyloctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,10,19(24),20,22,25-octaene-3,12,18,27-tetrone
CID 11497570
(1R,2R,13R,14R,15S,16S,17R,28S)-8,10,14,23,25,28-hexahydroxy-6,21-dimethyloctacyclo[14.11.1.02,11.02,15.04,9.013,17.017,26.019,24]octacosa-4(9),5,7,10,19(24),20,22,25-octaene-3,12,18,27-tetrone
CID 98149943
(1R,4R,15R,26S,27R)-11,18,20,27-tetrahydroxy-9,22-dimethylheptacyclo[13.10.2.01,17.04,26.05,14.07,12.019,24]heptacosa-5(14),7(12),8,10,17,19(24),20,22-octaene-3,6,13,16,25-pentone
CID 170990037
7-hydroxy-1,6-dimethyl-4-propan-2-yl-3,4-dihydro-1H-naphthalen-2-one
CID 131753002
(1S)-1,6-dimethyl-4-propan-2-yl-3,4-dihydro-2H-naphthalen-1-ol
CID 91747482
5,9,21,24-tetrahydroxy-26-methylheptacyclo[15.12.0.01,21.03,16.06,15.08,13.023,28]nonacosa-3,5,8(13),9,11,15,18,23(28),24,26-decaene-7,14,20,22,29-pentone
CID 162788197
5,11,17,23-tetramethyl-2,14-di(propan-2-yl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9(27),10,12,15,17,19(26),21(25),22-dodecaene-25,26,27,28-tetrol
CID 14938119
9-hydroxy-7-methyl-1,2,3,5-tetrahydrocyclopenta[a]naphthalen-4-one
CID 159988514

Frequently Asked Questions

What is the IUPAC name of 1,6,8-trihydroxy-3,10-dimethyl-6,12-di(propan-2-yl)-12,13-dihydronaphtho[1,2-b]phenanthren-5-one?
The IUPAC name of 1,6,8-trihydroxy-3,10-dimethyl-6,12-di(propan-2-yl)-12,13-dihydronaphtho[1,2-b]phenanthren-5-one (CID 10321835) is 1,6,8-trihydroxy-3,10-dimethyl-6,12-di(propan-2-yl)-12,13-dihydronaphtho[1,2-b]phenanthren-5-one.
What is the SMILES notation for 1,6,8-trihydroxy-3,10-dimethyl-6,12-di(propan-2-yl)-12,13-dihydronaphtho[1,2-b]phenanthren-5-one?
The canonical SMILES for 1,6,8-trihydroxy-3,10-dimethyl-6,12-di(propan-2-yl)-12,13-dihydronaphtho[1,2-b]phenanthren-5-one is Cc1cc(O)c2c(c1)C(=O)C(O)(C(C)C)c1cc3c(cc1-2)CC(C(C)C)c1cc(C)cc(O)c1-3.
What is the InChIKey of 1,6,8-trihydroxy-3,10-dimethyl-6,12-di(propan-2-yl)-12,13-dihydronaphtho[1,2-b]phenanthren-5-one?
The InChIKey is ONXOMXVQNMEKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32O4/c1-14(2)19-11-18-12-22-24(13-20(18)27-21(19)7-16(5)9-25(27)31)30(34,15(3)4)29(33)23-8-17(6)10-26(32)28(22)23/h7-10,12-15,19,31-32,34H,11H2,1-6H3.
What are the key properties of 1,6,8-trihydroxy-3,10-dimethyl-6,12-di(propan-2-yl)-12,13-dihydronaphtho[1,2-b]phenanthren-5-one?
1,6,8-trihydroxy-3,10-dimethyl-6,12-di(propan-2-yl)-12,13-dihydronaphtho[1,2-b]phenanthren-5-one has a molecular weight of 456.58 g/mol, XLogP of 6.38, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6,8-trihydroxy-3,10-dimethyl-6,12-di(propan-2-yl)-12,13-dihydronaphtho[1,2-b]phenanthren-5-one is sourced from PubChem (CID 10321835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).