[(2R)-3-[(1R)-2-[(1R,2S,4aS,4bS,8aS,10aS)-2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-1-hydroxyethyl]-5-oxo-2H-furan-2-yl] 3-phenylprop-2-enoate

C34H46O7 — CID 162888636

IUPAC[(2R)-3-[(1R)-2-[(1R,2S,4aS,4bS,8aS,10aS)-2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-1-hydroxyethyl]-5-oxo-2H-furan-2-yl] 3-phenylprop-2-enoate
SMILESCC1(C)CCC[C@]2(C)[C@@H]3CC[C@@](O)(CO)[C@H](C[C@@H](O)C4=CC(=O)O[C@H]4OC(=O)C=Cc4ccccc4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C34H46O7/c1-31(2)15-8-16-32(3)25(31)13-17-33(4)26(32)14-18-34(39,21-35)27(33)20-24(36)23-19-29(38)41-30(23)40-28(37)12-11-22-9-6-5-7-10-22/h5-7,9-12,19,24-27,30,35-36,39H,8,13-18,20-21H2,1-4H3/t24-,25+,26+,27-,30-,32+,33+,34-/m1/s1
InChIKeySXPHINZZVYORPV-UUBXWGIISA-N
MW566.74 g/mol
LogP5.19
Rot. Bonds7

About [(2R)-3-[(1R)-2-[(1R,2S,4aS,4bS,8aS,10aS)-2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-1-hydroxyethyl]-5-oxo-2H-furan-2-yl] 3-phenylprop-2-enoate

[(2R)-3-[(1R)-2-[(1R,2S,4aS,4bS,8aS,10aS)-2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-1-hydroxyethyl]-5-oxo-2H-furan-2-yl] 3-phenylprop-2-enoate (PubChem CID 162888636) has the molecular formula C34H46O7 and a molecular weight of 566.74 g/mol. Its IUPAC name is [(2R)-3-[(1R)-2-[(1R,2S,4aS,4bS,8aS,10aS)-2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-1-hydroxyethyl]-5-oxo-2H-furan-2-yl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(2R)-3-[(1R)-2-[(1R,2S,4aS,4bS,8aS,10aS)-2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-1-hydroxyethyl]-5-oxo-2H-furan-2-yl] 3-phenylprop-2-enoate
PubChem CID162888636
Molecular FormulaC34H46O7
Molecular Weight566.74 g/mol
Exact Mass566.32
IUPAC Name[(2R)-3-[(1R)-2-[(1R,2S,4aS,4bS,8aS,10aS)-2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-1-hydroxyethyl]-5-oxo-2H-furan-2-yl] 3-phenylprop-2-enoate
SMILESCC1(C)CCC[C@]2(C)[C@@H]3CC[C@@](O)(CO)[C@H](C[C@@H](O)C4=CC(=O)O[C@H]4OC(=O)C=Cc4ccccc4)[C@@]3(C)CC[C@@H]12
InChIInChI=1S/C34H46O7/c1-31(2)15-8-16-32(3)25(31)13-17-33(4)26(32)14-18-34(39,21-35)27(33)20-24(36)23-19-29(38)41-30(23)40-28(37)12-11-22-9-6-5-7-10-22/h5-7,9-12,19,24-27,30,35-36,39H,8,13-18,20-21H2,1-4H3/t24-,25+,26+,27-,30-,32+,33+,34-/m1/s1
InChIKeySXPHINZZVYORPV-UUBXWGIISA-N
XLogP5.19
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.74
LogP ≤ 55.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R)-3-[(1R)-2-[(1R,2S,4aS,4bS,8aS,10aS)-2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-1-hydroxyethyl]-5-oxo-2H-furan-2-yl] 3-phenylprop-2-enoate with MolForge

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Related Compounds

(2R)-3-[(1R)-2-[(1R,2S,4aS,4bS,8aR,10aR)-2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-1-hydroxyethyl]-2-hydroxy-2H-furan-5-one
CID 163048111
(2R,3R,3aS,5aR,9aR,9bS)-3-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-2,3a,6,6,9a-pentamethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-2-carbaldehyde
CID 15119526
(2S,3S,3aR,5aS,9aS,9bR)-3-[(2R)-2-(furan-3-yl)-2-hydroxyethyl]-2,3a,6,6,9a-pentamethyl-3,4,5,5a,7,8,9,9b-octahydro-1H-cyclopenta[a]naphthalene-2-carbaldehyde
CID 11326641
[(1R,4S,5R,8S,10R,13R,14S,17S,18S,19R)-5,9,9,13,17,20,20-heptamethyl-24-oxahexacyclo[17.3.2.01,18.04,17.05,14.08,13]tetracosan-10-yl] 3-phenylprop-2-enoate
CID 163078624
3-[(1S)-2-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-1-hydroxyethyl]-2-hydroxy-2H-furan-5-one
CID 122180206
(3aR,3bR,5aR,9aS,9bS)-3b,6,6,9a-tetramethyl-3a,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[1,2-g][1]benzofuran-2-one
CID 162992082
(1R,4S,5R,9S,10S,13R,15S)-5,9-dimethyl-14-methylidene-15-[(E)-3-phenylprop-2-enoyl]oxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 100913934
(1S,2S,4bS,10aR)-2,4b,8,8,10a-pentamethyl-1-(2-methylpropyl)-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2-carbaldehyde
CID 163107560
(4,4,6a,6b,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,6a,7,8,9,10,13,14,14a-tetradecahydropicen-3-yl) 3-phenylprop-2-enoate
CID 162865983
1-[2-(furan-3-yl)-2-hydroxyethyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 14845525
(10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl) 3-phenylprop-2-enoate
CID 73384877
(4,8-dihydroxy-4a,8-dimethyl-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl) 3-phenylprop-2-enoate
CID 162915314

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[(1R)-2-[(1R,2S,4aS,4bS,8aS,10aS)-2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-1-hydroxyethyl]-5-oxo-2H-furan-2-yl] 3-phenylprop-2-enoate?
The IUPAC name of [(2R)-3-[(1R)-2-[(1R,2S,4aS,4bS,8aS,10aS)-2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-1-hydroxyethyl]-5-oxo-2H-furan-2-yl] 3-phenylprop-2-enoate (CID 162888636) is [(2R)-3-[(1R)-2-[(1R,2S,4aS,4bS,8aS,10aS)-2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-1-hydroxyethyl]-5-oxo-2H-furan-2-yl] 3-phenylprop-2-enoate.
What is the SMILES notation for [(2R)-3-[(1R)-2-[(1R,2S,4aS,4bS,8aS,10aS)-2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-1-hydroxyethyl]-5-oxo-2H-furan-2-yl] 3-phenylprop-2-enoate?
The canonical SMILES for [(2R)-3-[(1R)-2-[(1R,2S,4aS,4bS,8aS,10aS)-2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-1-hydroxyethyl]-5-oxo-2H-furan-2-yl] 3-phenylprop-2-enoate is CC1(C)CCC[C@]2(C)[C@@H]3CC[C@@](O)(CO)[C@H](C[C@@H](O)C4=CC(=O)O[C@H]4OC(=O)C=Cc4ccccc4)[C@@]3(C)CC[C@@H]12.
What is the InChIKey of [(2R)-3-[(1R)-2-[(1R,2S,4aS,4bS,8aS,10aS)-2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-1-hydroxyethyl]-5-oxo-2H-furan-2-yl] 3-phenylprop-2-enoate?
The InChIKey is SXPHINZZVYORPV-UUBXWGIISA-N. The full InChI is InChI=1S/C34H46O7/c1-31(2)15-8-16-32(3)25(31)13-17-33(4)26(32)14-18-34(39,21-35)27(33)20-24(36)23-19-29(38)41-30(23)40-28(37)12-11-22-9-6-5-7-10-22/h5-7,9-12,19,24-27,30,35-36,39H,8,13-18,20-21H2,1-4H3/t24-,25+,26+,27-,30-,32+,33+,34-/m1/s1.
What are the key properties of [(2R)-3-[(1R)-2-[(1R,2S,4aS,4bS,8aS,10aS)-2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-1-hydroxyethyl]-5-oxo-2H-furan-2-yl] 3-phenylprop-2-enoate?
[(2R)-3-[(1R)-2-[(1R,2S,4aS,4bS,8aS,10aS)-2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-1-hydroxyethyl]-5-oxo-2H-furan-2-yl] 3-phenylprop-2-enoate has a molecular weight of 566.74 g/mol, XLogP of 5.19, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-[(1R)-2-[(1R,2S,4aS,4bS,8aS,10aS)-2-hydroxy-2-(hydroxymethyl)-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-1-yl]-1-hydroxyethyl]-5-oxo-2H-furan-2-yl] 3-phenylprop-2-enoate is sourced from PubChem (CID 162888636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).