[2-(4-formyl-3-hydroxy-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-hydroxy-6-methyl-5-methylideneheptan-3-yl] acetate

C33H52O5 — CID 162883759

IUPAC[2-(4-formyl-3-hydroxy-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-hydroxy-6-methyl-5-methylideneheptan-3-yl] acetate
SMILESC=C(C(C)C)C(O)C(OC(C)=O)C(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C=O)C1CC3
InChIInChI=1S/C33H52O5/c1-19(2)20(3)28(37)29(38-22(5)35)21(4)23-12-16-33(9)25-10-11-26-30(6,24(25)13-17-32(23,33)8)15-14-27(36)31(26,7)18-34/h18-19,21,23,26-29,36-37H,3,10-17H2,1-2,4-9H3
InChIKeyKLEPQNPDFVXMQZ-UHFFFAOYSA-N
MW528.77 g/mol
LogP6.42
Rot. Bonds7

About [2-(4-formyl-3-hydroxy-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-hydroxy-6-methyl-5-methylideneheptan-3-yl] acetate

[2-(4-formyl-3-hydroxy-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-hydroxy-6-methyl-5-methylideneheptan-3-yl] acetate (PubChem CID 162883759) has the molecular formula C33H52O5 and a molecular weight of 528.77 g/mol. Its IUPAC name is [2-(4-formyl-3-hydroxy-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-hydroxy-6-methyl-5-methylideneheptan-3-yl] acetate.

Molecular Properties

Compound Name[2-(4-formyl-3-hydroxy-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-hydroxy-6-methyl-5-methylideneheptan-3-yl] acetate
PubChem CID162883759
Molecular FormulaC33H52O5
Molecular Weight528.77 g/mol
Exact Mass528.38
IUPAC Name[2-(4-formyl-3-hydroxy-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-hydroxy-6-methyl-5-methylideneheptan-3-yl] acetate
SMILESC=C(C(C)C)C(O)C(OC(C)=O)C(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C=O)C1CC3
InChIInChI=1S/C33H52O5/c1-19(2)20(3)28(37)29(38-22(5)35)21(4)23-12-16-33(9)25-10-11-26-30(6,24(25)13-17-32(23,33)8)15-14-27(36)31(26,7)18-34/h18-19,21,23,26-29,36-37H,3,10-17H2,1-2,4-9H3
InChIKeyKLEPQNPDFVXMQZ-UHFFFAOYSA-N
XLogP6.42
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.77
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(4-formyl-3-hydroxy-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-hydroxy-6-methyl-5-methylideneheptan-3-yl] acetate with MolForge

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Related Compounds

[(2S,3S,4R)-4-hydroxy-2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptan-3-yl] acetate
CID 14167299
(3R,4R,5R,10S,13R,14R,17R)-3-hydroxy-17-[(2S)-1-hydroxypropan-2-yl]-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carbaldehyde
CID 11111888
[(E,2S,3S,6R)-7-hydroxy-2-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-4-en-3-yl] acetate
CID 162848793
3-hydroxy-17-(3-hydroxy-6-methyl-5-methylideneheptan-2-yl)-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid
CID 74820654
(3S,5R,10S,13R,14R,17R)-17-[(2S,3R)-3-hydroxy-6-methyl-5-methylideneheptan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 102507972
(3S,4S,5R,10S,13R,14R,17R)-3-hydroxy-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid
CID 162930199
17-[(2S,3R)-3-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 175886343
(3S,10S,13R,14R,17R)-17-[(2S,5E)-3-hydroxy-5-hydroxyiminopentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 155376854
(3S,10S,13R,14R,17R)-17-[(2S,3S,5E)-3-hydroxy-5-hydroxyiminopentan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 155377124
(2R)-2-[(3S,5S,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methyl-5-methylideneheptanal
CID 162973609
[(3S,10S,13R,14R,17R)-17-[(2S,3S)-3-hydroxy-6-methylhept-5-en-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 155377117
(3S,5R,10S,13R,17R)-4,4,10,13,14-pentamethyl-17-propan-2-yl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 3082207

Frequently Asked Questions

What is the IUPAC name of [2-(4-formyl-3-hydroxy-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-hydroxy-6-methyl-5-methylideneheptan-3-yl] acetate?
The IUPAC name of [2-(4-formyl-3-hydroxy-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-hydroxy-6-methyl-5-methylideneheptan-3-yl] acetate (CID 162883759) is [2-(4-formyl-3-hydroxy-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-hydroxy-6-methyl-5-methylideneheptan-3-yl] acetate.
What is the SMILES notation for [2-(4-formyl-3-hydroxy-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-hydroxy-6-methyl-5-methylideneheptan-3-yl] acetate?
The canonical SMILES for [2-(4-formyl-3-hydroxy-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-hydroxy-6-methyl-5-methylideneheptan-3-yl] acetate is C=C(C(C)C)C(O)C(OC(C)=O)C(C)C1CCC2(C)C3=C(CCC12C)C1(C)CCC(O)C(C)(C=O)C1CC3.
What is the InChIKey of [2-(4-formyl-3-hydroxy-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-hydroxy-6-methyl-5-methylideneheptan-3-yl] acetate?
The InChIKey is KLEPQNPDFVXMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O5/c1-19(2)20(3)28(37)29(38-22(5)35)21(4)23-12-16-33(9)25-10-11-26-30(6,24(25)13-17-32(23,33)8)15-14-27(36)31(26,7)18-34/h18-19,21,23,26-29,36-37H,3,10-17H2,1-2,4-9H3.
What are the key properties of [2-(4-formyl-3-hydroxy-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-hydroxy-6-methyl-5-methylideneheptan-3-yl] acetate?
[2-(4-formyl-3-hydroxy-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-hydroxy-6-methyl-5-methylideneheptan-3-yl] acetate has a molecular weight of 528.77 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-formyl-3-hydroxy-4,10,13,14-tetramethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-4-hydroxy-6-methyl-5-methylideneheptan-3-yl] acetate is sourced from PubChem (CID 162883759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).