(1R,2R,5R,10S,14R,17S,18R,20S)-17-hydroxy-5-(hydroxymethyl)-1,2,14,18-tetramethyl-8-propan-2-yl-19-phosphahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docos-8-en-7-one

C29H45O3P — CID 134260017

IUPAC(1R,2R,5R,10S,14R,17S,18R,20S)-17-hydroxy-5-(hydroxymethyl)-1,2,14,18-tetramethyl-8-propan-2-yl-19-phosphahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docos-8-en-7-one
SMILESCC(C)C1=C2[C@H]3CCC4[C@@]5(C)CC[C@H](O)[C@@]6(C)P[C@@]56CC[C@@]4(C)[C@]3(C)CC[C@@]2(CO)CC1=O
InChIInChI=1S/C29H45O3P/c1-17(2)22-19(31)15-28(16-30)13-11-24(3)18(23(22)28)7-8-20-25(24,4)12-14-29-26(20,5)10-9-21(32)27(29,6)33-29/h17-18,20-21,30,32-33H,7-16H2,1-6H3/t18-,20?,21+,24-,25-,26-,27-,28+,29+/m1/s1
InChIKeyWRBSAIIQLODZJZ-BJTUXYDOSA-N
MW472.65 g/mol
LogP5.87
Rot. Bonds2

About (1R,2R,5R,10S,14R,17S,18R,20S)-17-hydroxy-5-(hydroxymethyl)-1,2,14,18-tetramethyl-8-propan-2-yl-19-phosphahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docos-8-en-7-one

(1R,2R,5R,10S,14R,17S,18R,20S)-17-hydroxy-5-(hydroxymethyl)-1,2,14,18-tetramethyl-8-propan-2-yl-19-phosphahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docos-8-en-7-one (PubChem CID 134260017) has the molecular formula C29H45O3P and a molecular weight of 472.65 g/mol. Its IUPAC name is (1R,2R,5R,10S,14R,17S,18R,20S)-17-hydroxy-5-(hydroxymethyl)-1,2,14,18-tetramethyl-8-propan-2-yl-19-phosphahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docos-8-en-7-one.

Molecular Properties

Compound Name(1R,2R,5R,10S,14R,17S,18R,20S)-17-hydroxy-5-(hydroxymethyl)-1,2,14,18-tetramethyl-8-propan-2-yl-19-phosphahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docos-8-en-7-one
PubChem CID134260017
Molecular FormulaC29H45O3P
Molecular Weight472.65 g/mol
Exact Mass472.31
IUPAC Name(1R,2R,5R,10S,14R,17S,18R,20S)-17-hydroxy-5-(hydroxymethyl)-1,2,14,18-tetramethyl-8-propan-2-yl-19-phosphahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docos-8-en-7-one
SMILESCC(C)C1=C2[C@H]3CCC4[C@@]5(C)CC[C@H](O)[C@@]6(C)P[C@@]56CC[C@@]4(C)[C@]3(C)CC[C@@]2(CO)CC1=O
InChIInChI=1S/C29H45O3P/c1-17(2)22-19(31)15-28(16-30)13-11-24(3)18(23(22)28)7-8-20-25(24,4)12-14-29-26(20,5)10-9-21(32)27(29,6)33-29/h17-18,20-21,30,32-33H,7-16H2,1-6H3/t18-,20?,21+,24-,25-,26-,27-,28+,29+/m1/s1
InChIKeyWRBSAIIQLODZJZ-BJTUXYDOSA-N
XLogP5.87
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.65
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,5R,10S,14R,17S,18R,20S)-17-hydroxy-5-(hydroxymethyl)-1,2,14,18-tetramethyl-8-propan-2-yl-19-phosphahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docos-8-en-7-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R,10S,14R,17S,18R,20S)-17-hydroxy-5-(hydroxymethyl)-1,2,14,18-tetramethyl-8-propan-2-yl-19-phosphahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docos-8-en-7-one?
The IUPAC name of (1R,2R,5R,10S,14R,17S,18R,20S)-17-hydroxy-5-(hydroxymethyl)-1,2,14,18-tetramethyl-8-propan-2-yl-19-phosphahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docos-8-en-7-one (CID 134260017) is (1R,2R,5R,10S,14R,17S,18R,20S)-17-hydroxy-5-(hydroxymethyl)-1,2,14,18-tetramethyl-8-propan-2-yl-19-phosphahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docos-8-en-7-one.
What is the SMILES notation for (1R,2R,5R,10S,14R,17S,18R,20S)-17-hydroxy-5-(hydroxymethyl)-1,2,14,18-tetramethyl-8-propan-2-yl-19-phosphahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docos-8-en-7-one?
The canonical SMILES for (1R,2R,5R,10S,14R,17S,18R,20S)-17-hydroxy-5-(hydroxymethyl)-1,2,14,18-tetramethyl-8-propan-2-yl-19-phosphahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docos-8-en-7-one is CC(C)C1=C2[C@H]3CCC4[C@@]5(C)CC[C@H](O)[C@@]6(C)P[C@@]56CC[C@@]4(C)[C@]3(C)CC[C@@]2(CO)CC1=O.
What is the InChIKey of (1R,2R,5R,10S,14R,17S,18R,20S)-17-hydroxy-5-(hydroxymethyl)-1,2,14,18-tetramethyl-8-propan-2-yl-19-phosphahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docos-8-en-7-one?
The InChIKey is WRBSAIIQLODZJZ-BJTUXYDOSA-N. The full InChI is InChI=1S/C29H45O3P/c1-17(2)22-19(31)15-28(16-30)13-11-24(3)18(23(22)28)7-8-20-25(24,4)12-14-29-26(20,5)10-9-21(32)27(29,6)33-29/h17-18,20-21,30,32-33H,7-16H2,1-6H3/t18-,20?,21+,24-,25-,26-,27-,28+,29+/m1/s1.
What are the key properties of (1R,2R,5R,10S,14R,17S,18R,20S)-17-hydroxy-5-(hydroxymethyl)-1,2,14,18-tetramethyl-8-propan-2-yl-19-phosphahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docos-8-en-7-one?
(1R,2R,5R,10S,14R,17S,18R,20S)-17-hydroxy-5-(hydroxymethyl)-1,2,14,18-tetramethyl-8-propan-2-yl-19-phosphahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docos-8-en-7-one has a molecular weight of 472.65 g/mol, XLogP of 5.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R,10S,14R,17S,18R,20S)-17-hydroxy-5-(hydroxymethyl)-1,2,14,18-tetramethyl-8-propan-2-yl-19-phosphahexacyclo[11.9.0.02,10.05,9.014,20.018,20]docos-8-en-7-one is sourced from PubChem (CID 134260017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).