(1S,2S,4S,6S,9S,14R,15S,18S)-9-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one

C30H46O4 — CID 23723035

IUPAC(1S,2S,4S,6S,9S,14R,15S,18S)-9-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one
SMILESCC1(C)CC[C@@]23CC[C@]4(C)[C@@](OC2=O)(C3C1)[C@H]1OC1C1[C@@]2(C)CC[C@H](O)C(C)(C)C2CC[C@]14C
InChIInChI=1S/C30H46O4/c1-24(2)12-14-29-15-13-28(7)27(6)11-8-17-25(3,4)19(31)9-10-26(17,5)21(27)20-22(33-20)30(28,18(29)16-24)34-23(29)32/h17-22,31H,8-16H2,1-7H3/t17?,18?,19-,20?,21?,22-,26-,27+,28-,29-,30+/m0/s1
InChIKeyWBMXMSJTGDKFQT-SPZFXNIFSA-N
MW470.69 g/mol
LogP5.90
Rot. Bonds

About (1S,2S,4S,6S,9S,14R,15S,18S)-9-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one

(1S,2S,4S,6S,9S,14R,15S,18S)-9-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one (PubChem CID 23723035) has the molecular formula C30H46O4 and a molecular weight of 470.69 g/mol. Its IUPAC name is (1S,2S,4S,6S,9S,14R,15S,18S)-9-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one.

Molecular Properties

Compound Name(1S,2S,4S,6S,9S,14R,15S,18S)-9-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one
PubChem CID23723035
Molecular FormulaC30H46O4
Molecular Weight470.69 g/mol
Exact Mass470.34
IUPAC Name(1S,2S,4S,6S,9S,14R,15S,18S)-9-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one
SMILESCC1(C)CC[C@@]23CC[C@]4(C)[C@@](OC2=O)(C3C1)[C@H]1OC1C1[C@@]2(C)CC[C@H](O)C(C)(C)C2CC[C@]14C
InChIInChI=1S/C30H46O4/c1-24(2)12-14-29-15-13-28(7)27(6)11-8-17-25(3,4)19(31)9-10-26(17,5)21(27)20-22(33-20)30(28,18(29)16-24)34-23(29)32/h17-22,31H,8-16H2,1-7H3/t17?,18?,19-,20?,21?,22-,26-,27+,28-,29-,30+/m0/s1
InChIKeyWBMXMSJTGDKFQT-SPZFXNIFSA-N
XLogP5.90
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.69
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,4S,6S,9S,14R,15S,18S)-9-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S,6S,9S,14R,15S,18S)-9-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one?
The IUPAC name of (1S,2S,4S,6S,9S,14R,15S,18S)-9-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one (CID 23723035) is (1S,2S,4S,6S,9S,14R,15S,18S)-9-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one.
What is the SMILES notation for (1S,2S,4S,6S,9S,14R,15S,18S)-9-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one?
The canonical SMILES for (1S,2S,4S,6S,9S,14R,15S,18S)-9-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one is CC1(C)CC[C@@]23CC[C@]4(C)[C@@](OC2=O)(C3C1)[C@H]1OC1C1[C@@]2(C)CC[C@H](O)C(C)(C)C2CC[C@]14C.
What is the InChIKey of (1S,2S,4S,6S,9S,14R,15S,18S)-9-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one?
The InChIKey is WBMXMSJTGDKFQT-SPZFXNIFSA-N. The full InChI is InChI=1S/C30H46O4/c1-24(2)12-14-29-15-13-28(7)27(6)11-8-17-25(3,4)19(31)9-10-26(17,5)21(27)20-22(33-20)30(28,18(29)16-24)34-23(29)32/h17-22,31H,8-16H2,1-7H3/t17?,18?,19-,20?,21?,22-,26-,27+,28-,29-,30+/m0/s1.
What are the key properties of (1S,2S,4S,6S,9S,14R,15S,18S)-9-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one?
(1S,2S,4S,6S,9S,14R,15S,18S)-9-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one has a molecular weight of 470.69 g/mol, XLogP of 5.90, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,6S,9S,14R,15S,18S)-9-hydroxy-6,10,10,14,15,21,21-heptamethyl-3,24-dioxaheptacyclo[16.5.2.01,15.02,4.05,14.06,11.018,23]pentacosan-25-one is sourced from PubChem (CID 23723035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).