(1R,19S)-3,8,8,17,19-pentamethyl-21-propan-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol

C30H48O4 — CID 45048779

IUPAC(1R,19S)-3,8,8,17,19-pentamethyl-21-propan-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol
SMILESCC1CC2(C(C)C)CO[C@@]3(O2)C1C1(C)CCC24CC25CCC(O)C(C)(C)C5CCC4C1(C)C3O
InChIInChI=1S/C30H48O4/c1-17(2)29-14-18(3)22-25(6)12-13-28-15-27(28)11-10-21(31)24(4,5)19(27)8-9-20(28)26(25,7)23(32)30(22,34-29)33-16-29/h17-23,31-32H,8-16H2,1-7H3/t18?,19?,20?,21?,22?,23?,25?,26?,27?,28?,29?,30-/m1/s1
InChIKeySUGCQRXFUUJLDY-OPJGURERSA-N
MW472.71 g/mol
LogP5.54
Rot. Bonds1

About (1R,19S)-3,8,8,17,19-pentamethyl-21-propan-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol

(1R,19S)-3,8,8,17,19-pentamethyl-21-propan-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol (PubChem CID 45048779) has the molecular formula C30H48O4 and a molecular weight of 472.71 g/mol. Its IUPAC name is (1R,19S)-3,8,8,17,19-pentamethyl-21-propan-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol.

Molecular Properties

Compound Name(1R,19S)-3,8,8,17,19-pentamethyl-21-propan-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol
PubChem CID45048779
Molecular FormulaC30H48O4
Molecular Weight472.71 g/mol
Exact Mass472.36
IUPAC Name(1R,19S)-3,8,8,17,19-pentamethyl-21-propan-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol
SMILESCC1CC2(C(C)C)CO[C@@]3(O2)C1C1(C)CCC24CC25CCC(O)C(C)(C)C5CCC4C1(C)C3O
InChIInChI=1S/C30H48O4/c1-17(2)29-14-18(3)22-25(6)12-13-28-15-27(28)11-10-21(31)24(4,5)19(27)8-9-20(28)26(25,7)23(32)30(22,34-29)33-16-29/h17-23,31-32H,8-16H2,1-7H3/t18?,19?,20?,21?,22?,23?,25?,26?,27?,28?,29?,30-/m1/s1
InChIKeySUGCQRXFUUJLDY-OPJGURERSA-N
XLogP5.54
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.71
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,19S)-3,8,8,17,19-pentamethyl-21-propan-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,19S)-3,8,8,17,19-pentamethyl-21-propan-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol?
The IUPAC name of (1R,19S)-3,8,8,17,19-pentamethyl-21-propan-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol (CID 45048779) is (1R,19S)-3,8,8,17,19-pentamethyl-21-propan-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol.
What is the SMILES notation for (1R,19S)-3,8,8,17,19-pentamethyl-21-propan-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol?
The canonical SMILES for (1R,19S)-3,8,8,17,19-pentamethyl-21-propan-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol is CC1CC2(C(C)C)CO[C@@]3(O2)C1C1(C)CCC24CC25CCC(O)C(C)(C)C5CCC4C1(C)C3O.
What is the InChIKey of (1R,19S)-3,8,8,17,19-pentamethyl-21-propan-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol?
The InChIKey is SUGCQRXFUUJLDY-OPJGURERSA-N. The full InChI is InChI=1S/C30H48O4/c1-17(2)29-14-18(3)22-25(6)12-13-28-15-27(28)11-10-21(31)24(4,5)19(27)8-9-20(28)26(25,7)23(32)30(22,34-29)33-16-29/h17-23,31-32H,8-16H2,1-7H3/t18?,19?,20?,21?,22?,23?,25?,26?,27?,28?,29?,30-/m1/s1.
What are the key properties of (1R,19S)-3,8,8,17,19-pentamethyl-21-propan-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol?
(1R,19S)-3,8,8,17,19-pentamethyl-21-propan-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol has a molecular weight of 472.71 g/mol, XLogP of 5.54, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,19S)-3,8,8,17,19-pentamethyl-21-propan-2-yl-23,24-dioxaheptacyclo[19.2.1.01,18.03,17.04,14.07,12.012,14]tetracosane-2,9-diol is sourced from PubChem (CID 45048779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).