(1S,2S,15R,23R)-24-(cyclopropylmethyl)-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaene-2,18-diol

C29H30N2O3 — CID 24949683

IUPAC(1S,2S,15R,23R)-24-(cyclopropylmethyl)-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaene-2,18-diol
SMILESOc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CCC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C29H30N2O3/c32-21-9-8-18-13-22-29(33)14-20-19-5-1-3-17-4-2-11-31(24(17)19)25(20)27-28(29,23(18)26(21)34-27)10-12-30(22)15-16-6-7-16/h1,3,5,8-9,16,22,27,32-33H,2,4,6-7,10-15H2/t22-,27+,28+,29-/m1/s1
InChIKeyBANOAHCDQRCVAB-KZNIJNHCSA-N
MW454.57 g/mol
LogP3.99
Rot. Bonds2

About (1S,2S,15R,23R)-24-(cyclopropylmethyl)-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaene-2,18-diol

(1S,2S,15R,23R)-24-(cyclopropylmethyl)-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaene-2,18-diol (PubChem CID 24949683) has the molecular formula C29H30N2O3 and a molecular weight of 454.57 g/mol. Its IUPAC name is (1S,2S,15R,23R)-24-(cyclopropylmethyl)-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaene-2,18-diol.

Molecular Properties

Compound Name(1S,2S,15R,23R)-24-(cyclopropylmethyl)-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaene-2,18-diol
PubChem CID24949683
Molecular FormulaC29H30N2O3
Molecular Weight454.57 g/mol
Exact Mass454.23
IUPAC Name(1S,2S,15R,23R)-24-(cyclopropylmethyl)-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaene-2,18-diol
SMILESOc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CCC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIInChI=1S/C29H30N2O3/c32-21-9-8-18-13-22-29(33)14-20-19-5-1-3-17-4-2-11-31(24(17)19)25(20)27-28(29,23(18)26(21)34-27)10-12-30(22)15-16-6-7-16/h1,3,5,8-9,16,22,27,32-33H,2,4,6-7,10-15H2/t22-,27+,28+,29-/m1/s1
InChIKeyBANOAHCDQRCVAB-KZNIJNHCSA-N
XLogP3.99
TPSA57.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,2S,15R,23R)-24-(cyclopropylmethyl)-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaene-2,18-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,15R,23R)-24-(cyclopropylmethyl)-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaene-2,18-diol?
The IUPAC name of (1S,2S,15R,23R)-24-(cyclopropylmethyl)-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaene-2,18-diol (CID 24949683) is (1S,2S,15R,23R)-24-(cyclopropylmethyl)-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaene-2,18-diol.
What is the SMILES notation for (1S,2S,15R,23R)-24-(cyclopropylmethyl)-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaene-2,18-diol?
The canonical SMILES for (1S,2S,15R,23R)-24-(cyclopropylmethyl)-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaene-2,18-diol is Oc1ccc2c3c1O[C@H]1c4c(c5cccc6c5n4CCC6)C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314.
What is the InChIKey of (1S,2S,15R,23R)-24-(cyclopropylmethyl)-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaene-2,18-diol?
The InChIKey is BANOAHCDQRCVAB-KZNIJNHCSA-N. The full InChI is InChI=1S/C29H30N2O3/c32-21-9-8-18-13-22-29(33)14-20-19-5-1-3-17-4-2-11-31(24(17)19)25(20)27-28(29,23(18)26(21)34-27)10-12-30(22)15-16-6-7-16/h1,3,5,8-9,16,22,27,32-33H,2,4,6-7,10-15H2/t22-,27+,28+,29-/m1/s1.
What are the key properties of (1S,2S,15R,23R)-24-(cyclopropylmethyl)-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaene-2,18-diol?
(1S,2S,15R,23R)-24-(cyclopropylmethyl)-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaene-2,18-diol has a molecular weight of 454.57 g/mol, XLogP of 3.99, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,15R,23R)-24-(cyclopropylmethyl)-16-oxa-13,24-diazaoctacyclo[15.9.1.15,9.01,15.02,23.04,14.021,27.013,28]octacosa-4(14),5,7,9(28),17,19,21(27)-heptaene-2,18-diol is sourced from PubChem (CID 24949683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).