(5R,5aR,6aS,6bR,12aS,12bS,12cS)-5a-hydroxy-3-(hydroxymethyl)-3',4',6b,12c-tetramethylspiro[1,2,6,6a,10,12,12a,12b-octahydrobenzo[j]aceanthrylene-5,5'-furan]-2',4,7-trione

C28H32O6 — CID 10528115

IUPAC(5R,5aR,6aS,6bR,12aS,12bS,12cS)-5a-hydroxy-3-(hydroxymethyl)-3',4',6b,12c-tetramethylspiro[1,2,6,6a,10,12,12a,12b-octahydrobenzo[j]aceanthrylene-5,5'-furan]-2',4,7-trione
SMILESCC1=C(C)[C@]2(OC1=O)C(=O)C(CO)=C1CC[C@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4C[C@@]2(O)[C@]13C
InChIInChI=1S/C28H32O6/c1-14-15(2)28(34-24(14)32)23(31)18(13-29)20-11-10-19-17-9-8-16-6-5-7-22(30)25(16,3)21(17)12-27(28,33)26(19,20)4/h5,7-8,17,19,21,29,33H,6,9-13H2,1-4H3/t17-,19-,21-,25-,26-,27+,28-/m0/s1
InChIKeyWEGSTRJZXDTPCG-JQOZULIVSA-N
MW464.56 g/mol
LogP3.14
Rot. Bonds1

About (5R,5aR,6aS,6bR,12aS,12bS,12cS)-5a-hydroxy-3-(hydroxymethyl)-3',4',6b,12c-tetramethylspiro[1,2,6,6a,10,12,12a,12b-octahydrobenzo[j]aceanthrylene-5,5'-furan]-2',4,7-trione

(5R,5aR,6aS,6bR,12aS,12bS,12cS)-5a-hydroxy-3-(hydroxymethyl)-3',4',6b,12c-tetramethylspiro[1,2,6,6a,10,12,12a,12b-octahydrobenzo[j]aceanthrylene-5,5'-furan]-2',4,7-trione (PubChem CID 10528115) has the molecular formula C28H32O6 and a molecular weight of 464.56 g/mol. Its IUPAC name is (5R,5aR,6aS,6bR,12aS,12bS,12cS)-5a-hydroxy-3-(hydroxymethyl)-3',4',6b,12c-tetramethylspiro[1,2,6,6a,10,12,12a,12b-octahydrobenzo[j]aceanthrylene-5,5'-furan]-2',4,7-trione.

Molecular Properties

Compound Name(5R,5aR,6aS,6bR,12aS,12bS,12cS)-5a-hydroxy-3-(hydroxymethyl)-3',4',6b,12c-tetramethylspiro[1,2,6,6a,10,12,12a,12b-octahydrobenzo[j]aceanthrylene-5,5'-furan]-2',4,7-trione
PubChem CID10528115
Molecular FormulaC28H32O6
Molecular Weight464.56 g/mol
Exact Mass464.22
IUPAC Name(5R,5aR,6aS,6bR,12aS,12bS,12cS)-5a-hydroxy-3-(hydroxymethyl)-3',4',6b,12c-tetramethylspiro[1,2,6,6a,10,12,12a,12b-octahydrobenzo[j]aceanthrylene-5,5'-furan]-2',4,7-trione
SMILESCC1=C(C)[C@]2(OC1=O)C(=O)C(CO)=C1CC[C@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4C[C@@]2(O)[C@]13C
InChIInChI=1S/C28H32O6/c1-14-15(2)28(34-24(14)32)23(31)18(13-29)20-11-10-19-17-9-8-16-6-5-7-22(30)25(16,3)21(17)12-27(28,33)26(19,20)4/h5,7-8,17,19,21,29,33H,6,9-13H2,1-4H3/t17-,19-,21-,25-,26-,27+,28-/m0/s1
InChIKeyWEGSTRJZXDTPCG-JQOZULIVSA-N
XLogP3.14
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5R,5aR,6aS,6bR,12aS,12bS,12cS)-5a-hydroxy-3-(hydroxymethyl)-3',4',6b,12c-tetramethylspiro[1,2,6,6a,10,12,12a,12b-octahydrobenzo[j]aceanthrylene-5,5'-furan]-2',4,7-trione with MolForge

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Related Compounds

(1R,2R,10R,11S,14R,15R,16R)-15-hydroxy-16-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]-10,14,16-trimethyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-4,7-dien-9-one
CID 24941992
(1S,2R,10R,11S,13S,15S,16R,17R,20S)-15-[(2R)-3,4-dimethyl-5-oxo-2H-furan-2-yl]-13,17-dihydroxy-16-(hydroxymethyl)-10,20-dimethyl-14-oxapentacyclo[11.6.1.02,11.05,10.017,20]icosa-4,7-dien-9-one
CID 16681117
(1R,2R,10R,11S,14R,15R,16S)-16-[(2R)-5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]-10,14,16-trimethyl-17-oxapentacyclo[13.2.2.01,14.02,11.05,10]nonadeca-4,7-dien-9-one
CID 15341415
(1R,4S,5R,13R,14R,17R,18R)-18-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-14-hydroxy-5,18-dimethyl-19,21-dioxapentacyclo[12.6.1.01,17.04,13.05,10]henicosa-7,10-diene-6,20-dione
CID 23252165
(1R,2R,5R,6R,9R,12S,13R)-6-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-2-hydroxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione
CID 163068068
(1R,2R,3R,5S,6R,9R,10R,12S,13R)-2,3,10-trihydroxy-6-[(2R)-4-(hydroxymethyl)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-15,18-diene-8,14-dione
CID 134145867
(2R)-2-[(1R)-2-hydroxy-1-[(8S,9S,10R,12R,13S,14S,17R)-12-hydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4-methyl-5-[[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-6-one
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(2R)-2-[(1R)-1-hydroxy-1-[(9R,10R,13R,16R,17R)-16-hydroxy-10,13-dimethyl-1-oxo-4,7,9,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
CID 162984872
[(8R,9S,10R,13R,14R,15S,17S)-15-acetyloxy-17-[1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-14,17-dihydroxy-10-methyl-1-oxo-4,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-13-yl]methyl acetate
CID 137490857
2-[1-(10,13-dimethyl-1-oxo-2,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
CID 163025395
(2R)-4,5-dimethyl-2-[(1S)-1-[(8R,9S,10R,11S,13R,14R,16S,17R)-8,11,16-trihydroxy-10,13-dimethyl-1-oxo-7,9,11,12,14,15,16,17-octahydro-4H-cyclopenta[a]phenanthren-17-yl]ethyl]-2,3-dihydropyran-6-one
CID 102066414
2-[1-(4,16-dihydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-17-ylidene)ethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
CID 75244688

Frequently Asked Questions

What is the IUPAC name of (5R,5aR,6aS,6bR,12aS,12bS,12cS)-5a-hydroxy-3-(hydroxymethyl)-3',4',6b,12c-tetramethylspiro[1,2,6,6a,10,12,12a,12b-octahydrobenzo[j]aceanthrylene-5,5'-furan]-2',4,7-trione?
The IUPAC name of (5R,5aR,6aS,6bR,12aS,12bS,12cS)-5a-hydroxy-3-(hydroxymethyl)-3',4',6b,12c-tetramethylspiro[1,2,6,6a,10,12,12a,12b-octahydrobenzo[j]aceanthrylene-5,5'-furan]-2',4,7-trione (CID 10528115) is (5R,5aR,6aS,6bR,12aS,12bS,12cS)-5a-hydroxy-3-(hydroxymethyl)-3',4',6b,12c-tetramethylspiro[1,2,6,6a,10,12,12a,12b-octahydrobenzo[j]aceanthrylene-5,5'-furan]-2',4,7-trione.
What is the SMILES notation for (5R,5aR,6aS,6bR,12aS,12bS,12cS)-5a-hydroxy-3-(hydroxymethyl)-3',4',6b,12c-tetramethylspiro[1,2,6,6a,10,12,12a,12b-octahydrobenzo[j]aceanthrylene-5,5'-furan]-2',4,7-trione?
The canonical SMILES for (5R,5aR,6aS,6bR,12aS,12bS,12cS)-5a-hydroxy-3-(hydroxymethyl)-3',4',6b,12c-tetramethylspiro[1,2,6,6a,10,12,12a,12b-octahydrobenzo[j]aceanthrylene-5,5'-furan]-2',4,7-trione is CC1=C(C)[C@]2(OC1=O)C(=O)C(CO)=C1CC[C@H]3[C@@H]4CC=C5CC=CC(=O)[C@]5(C)[C@H]4C[C@@]2(O)[C@]13C.
What is the InChIKey of (5R,5aR,6aS,6bR,12aS,12bS,12cS)-5a-hydroxy-3-(hydroxymethyl)-3',4',6b,12c-tetramethylspiro[1,2,6,6a,10,12,12a,12b-octahydrobenzo[j]aceanthrylene-5,5'-furan]-2',4,7-trione?
The InChIKey is WEGSTRJZXDTPCG-JQOZULIVSA-N. The full InChI is InChI=1S/C28H32O6/c1-14-15(2)28(34-24(14)32)23(31)18(13-29)20-11-10-19-17-9-8-16-6-5-7-22(30)25(16,3)21(17)12-27(28,33)26(19,20)4/h5,7-8,17,19,21,29,33H,6,9-13H2,1-4H3/t17-,19-,21-,25-,26-,27+,28-/m0/s1.
What are the key properties of (5R,5aR,6aS,6bR,12aS,12bS,12cS)-5a-hydroxy-3-(hydroxymethyl)-3',4',6b,12c-tetramethylspiro[1,2,6,6a,10,12,12a,12b-octahydrobenzo[j]aceanthrylene-5,5'-furan]-2',4,7-trione?
(5R,5aR,6aS,6bR,12aS,12bS,12cS)-5a-hydroxy-3-(hydroxymethyl)-3',4',6b,12c-tetramethylspiro[1,2,6,6a,10,12,12a,12b-octahydrobenzo[j]aceanthrylene-5,5'-furan]-2',4,7-trione has a molecular weight of 464.56 g/mol, XLogP of 3.14, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,5aR,6aS,6bR,12aS,12bS,12cS)-5a-hydroxy-3-(hydroxymethyl)-3',4',6b,12c-tetramethylspiro[1,2,6,6a,10,12,12a,12b-octahydrobenzo[j]aceanthrylene-5,5'-furan]-2',4,7-trione is sourced from PubChem (CID 10528115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).