(1S,2S,5S,8R,9R,14S,15R,21S)-21-butoxy-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-10,12,22,25-tetraoxaheptacyclo[11.10.2.01,15.02,8.05,9.08,13.018,23]pentacos-18(23)-en-7-one

C30H42O7 — CID 121262643

IUPAC(1S,2S,5S,8R,9R,14S,15R,21S)-21-butoxy-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-10,12,22,25-tetraoxaheptacyclo[11.10.2.01,15.02,8.05,9.08,13.018,23]pentacos-18(23)-en-7-one
SMILESC=C1C(=O)[C@@]23[C@@H]4OC(C)(C)OC25OC[C@]2(C6=C(CC[C@@H](OCCCC)O6)CC(C)(C)[C@H]2C5O)[C@@H]3CC[C@@H]14
InChIInChI=1S/C30H42O7/c1-7-8-13-33-20-12-9-17-14-26(3,4)21-23(32)30-29-19(28(21,15-34-30)24(17)35-20)11-10-18(16(2)22(29)31)25(29)36-27(5,6)37-30/h18-21,23,25,32H,2,7-15H2,1,3-6H3/t18-,19-,20-,21+,23?,25+,28-,29-,30?/m0/s1
InChIKeyCPOFXUZSSSOISS-IWPJYVLOSA-N
MW514.66 g/mol
LogP4.63
Rot. Bonds4

About (1S,2S,5S,8R,9R,14S,15R,21S)-21-butoxy-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-10,12,22,25-tetraoxaheptacyclo[11.10.2.01,15.02,8.05,9.08,13.018,23]pentacos-18(23)-en-7-one

(1S,2S,5S,8R,9R,14S,15R,21S)-21-butoxy-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-10,12,22,25-tetraoxaheptacyclo[11.10.2.01,15.02,8.05,9.08,13.018,23]pentacos-18(23)-en-7-one (PubChem CID 121262643) has the molecular formula C30H42O7 and a molecular weight of 514.66 g/mol. Its IUPAC name is (1S,2S,5S,8R,9R,14S,15R,21S)-21-butoxy-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-10,12,22,25-tetraoxaheptacyclo[11.10.2.01,15.02,8.05,9.08,13.018,23]pentacos-18(23)-en-7-one.

Molecular Properties

Compound Name(1S,2S,5S,8R,9R,14S,15R,21S)-21-butoxy-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-10,12,22,25-tetraoxaheptacyclo[11.10.2.01,15.02,8.05,9.08,13.018,23]pentacos-18(23)-en-7-one
PubChem CID121262643
Molecular FormulaC30H42O7
Molecular Weight514.66 g/mol
Exact Mass514.29
IUPAC Name(1S,2S,5S,8R,9R,14S,15R,21S)-21-butoxy-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-10,12,22,25-tetraoxaheptacyclo[11.10.2.01,15.02,8.05,9.08,13.018,23]pentacos-18(23)-en-7-one
SMILESC=C1C(=O)[C@@]23[C@@H]4OC(C)(C)OC25OC[C@]2(C6=C(CC[C@@H](OCCCC)O6)CC(C)(C)[C@H]2C5O)[C@@H]3CC[C@@H]14
InChIInChI=1S/C30H42O7/c1-7-8-13-33-20-12-9-17-14-26(3,4)21-23(32)30-29-19(28(21,15-34-30)24(17)35-20)11-10-18(16(2)22(29)31)25(29)36-27(5,6)37-30/h18-21,23,25,32H,2,7-15H2,1,3-6H3/t18-,19-,20-,21+,23?,25+,28-,29-,30?/m0/s1
InChIKeyCPOFXUZSSSOISS-IWPJYVLOSA-N
XLogP4.63
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.66
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2S,5S,8R,9R,14S,15R,21S)-21-butoxy-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-10,12,22,25-tetraoxaheptacyclo[11.10.2.01,15.02,8.05,9.08,13.018,23]pentacos-18(23)-en-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5S,8R,9R,14S,15R,21S)-21-butoxy-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-10,12,22,25-tetraoxaheptacyclo[11.10.2.01,15.02,8.05,9.08,13.018,23]pentacos-18(23)-en-7-one?
The IUPAC name of (1S,2S,5S,8R,9R,14S,15R,21S)-21-butoxy-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-10,12,22,25-tetraoxaheptacyclo[11.10.2.01,15.02,8.05,9.08,13.018,23]pentacos-18(23)-en-7-one (CID 121262643) is (1S,2S,5S,8R,9R,14S,15R,21S)-21-butoxy-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-10,12,22,25-tetraoxaheptacyclo[11.10.2.01,15.02,8.05,9.08,13.018,23]pentacos-18(23)-en-7-one.
What is the SMILES notation for (1S,2S,5S,8R,9R,14S,15R,21S)-21-butoxy-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-10,12,22,25-tetraoxaheptacyclo[11.10.2.01,15.02,8.05,9.08,13.018,23]pentacos-18(23)-en-7-one?
The canonical SMILES for (1S,2S,5S,8R,9R,14S,15R,21S)-21-butoxy-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-10,12,22,25-tetraoxaheptacyclo[11.10.2.01,15.02,8.05,9.08,13.018,23]pentacos-18(23)-en-7-one is C=C1C(=O)[C@@]23[C@@H]4OC(C)(C)OC25OC[C@]2(C6=C(CC[C@@H](OCCCC)O6)CC(C)(C)[C@H]2C5O)[C@@H]3CC[C@@H]14.
What is the InChIKey of (1S,2S,5S,8R,9R,14S,15R,21S)-21-butoxy-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-10,12,22,25-tetraoxaheptacyclo[11.10.2.01,15.02,8.05,9.08,13.018,23]pentacos-18(23)-en-7-one?
The InChIKey is CPOFXUZSSSOISS-IWPJYVLOSA-N. The full InChI is InChI=1S/C30H42O7/c1-7-8-13-33-20-12-9-17-14-26(3,4)21-23(32)30-29-19(28(21,15-34-30)24(17)35-20)11-10-18(16(2)22(29)31)25(29)36-27(5,6)37-30/h18-21,23,25,32H,2,7-15H2,1,3-6H3/t18-,19-,20-,21+,23?,25+,28-,29-,30?/m0/s1.
What are the key properties of (1S,2S,5S,8R,9R,14S,15R,21S)-21-butoxy-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-10,12,22,25-tetraoxaheptacyclo[11.10.2.01,15.02,8.05,9.08,13.018,23]pentacos-18(23)-en-7-one?
(1S,2S,5S,8R,9R,14S,15R,21S)-21-butoxy-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-10,12,22,25-tetraoxaheptacyclo[11.10.2.01,15.02,8.05,9.08,13.018,23]pentacos-18(23)-en-7-one has a molecular weight of 514.66 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5S,8R,9R,14S,15R,21S)-21-butoxy-14-hydroxy-11,11,16,16-tetramethyl-6-methylidene-10,12,22,25-tetraoxaheptacyclo[11.10.2.01,15.02,8.05,9.08,13.018,23]pentacos-18(23)-en-7-one is sourced from PubChem (CID 121262643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).